psnGPCR

Code	E3R
Name	7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile
Synonyms
Identifier
Formula	C25 H37 N O3
Molecular Weight	399.566
SMILES
PubChem	145915889
Formal Charge	0
Total Atoms	66
Total Chiral Atoms	3
Total Bonds	68
Total Aromatic Bonds	6
Networks	4

This ligand is also present in the following 4 networks:

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

5XR8

Lipid

Cannabinoid

CB1

Homo Sapiens

AM12033

2.95

2017-07-12

doi.org/10.1038/nature23272

A 2D representation of the interactions of E3R in 5XR8
colored according to ConSurf Conservation Grade (See documentation):

n/a 1 2 3 4 5 6 7 8 9

(Click to enlarge 🔍)

Node1	Node2	LinkStrength	Comm	IsNode1Hub?	IsNode2Hub?	Node1Cons	Node2Cons	Node1Shell	Node2Shell
L:L:?1	R:R:F170	10.18	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:F174	7.83	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:F177	14.1	1	Yes	No	0	4	0	1
L:L:?1	R:R:F189	5.48	1	Yes	Yes	0	9	0	1
L:L:?1	R:R:L193	8.01	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:V196	3.83	1	Yes	No	0	7	0	1
L:L:?1	R:R:T197	12.32	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:F200	3.13	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:F268	18.8	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:Y275	3.02	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:W279	13.92	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:F379	5.48	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:S383	5.79	1	Yes	No	0	6	0	1
R:R:F177	R:R:M109	12.44	0	No	Yes	4	3	1	2
R:R:F174	R:R:I119	3.77	1	Yes	No	5	5	1	2
R:R:F200	R:R:G166	3.01	1	Yes	No	7	8	1	2
R:R:I169	R:R:V196	3.07	0	No	No	5	7	2	1
R:R:F170	R:R:F174	12.86	1	Yes	Yes	7	5	1	1
R:R:F170	R:R:F200	3.22	1	Yes	Yes	7	7	1	1
R:R:F170	R:R:L387	6.09	1	Yes	No	7	7	1	2
R:R:F174	R:R:H178	18.1	1	Yes	Yes	5	4	1	2
R:R:F174	R:R:S383	5.28	1	Yes	No	5	6	1	1
R:R:F174	R:R:M384	3.73	1	Yes	No	5	5	1	2
R:R:F177	R:R:H178	9.05	0	No	Yes	4	4	1	2
R:R:F189	R:R:L193	6.09	1	Yes	Yes	9	4	1	1
R:R:F189	R:R:P269	7.22	1	Yes	No	9	3	1	2
R:R:F189	R:R:H270	3.39	1	Yes	Yes	9	3	1	2
R:R:L193	R:R:T197	5.9	1	Yes	Yes	4	6	1	1
R:R:F268	R:R:L193	3.65	1	Yes	Yes	5	4	1	1
R:R:A248	R:R:T197	3.36	0	No	Yes	7	6	2	1
R:R:T197	R:R:W279	4.85	1	Yes	Yes	6	6	1	1
R:R:C386	R:R:F200	5.59	0	No	Yes	7	7	2	1
R:R:T201	R:R:W279	6.06	0	No	Yes	6	6	2	1
R:R:I247	R:R:Y275	3.63	0	No	Yes	5	7	2	1
R:R:P251	R:R:Y275	16.69	0	No	Yes	6	7	2	1
R:R:W255	R:R:Y275	13.5	9	Yes	Yes	5	7	2	1
R:R:I267	R:R:S265	4.64	1	Yes	No	4	4	2	2
R:R:F268	R:R:S265	3.96	1	Yes	No	5	4	1	2
R:R:F268	R:R:I267	8.79	1	Yes	Yes	5	4	1	2
R:R:F379	R:R:I267	12.56	1	Yes	Yes	4	4	1	2
R:R:F268	R:R:I271	5.02	1	Yes	No	5	3	1	2
R:R:F268	R:R:M363	4.98	1	Yes	No	5	6	1	2
R:R:F268	R:R:F379	7.5	1	Yes	Yes	5	4	1	1
R:R:H270	R:R:P269	7.63	1	Yes	No	3	3	2	2
R:R:I280	R:R:W279	3.52	0	No	Yes	5	6	2	1
R:R:V283	R:R:W279	12.26	0	No	Yes	8	6	2	1
R:R:L359	R:R:M363	4.24	1	No	No	7	6	2	2
R:R:F379	R:R:L359	4.87	1	Yes	No	4	7	1	2
R:R:F379	R:R:I362	8.79	1	Yes	No	4	4	1	2
R:R:F379	R:R:M363	3.73	1	Yes	No	4	6	1	2
R:R:F379	R:R:S383	7.93	1	Yes	No	4	6	1	1
R:R:L360	R:R:W279	2.28	0	No	Yes	7	6	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	10.00
Average Interaction Strength	8.61
Average Nodes In Shell	38.00
Average Hubs In Shell	16.00
Average Links In Shell	52.00
Average Links Mediated by Hubs In Shell	50.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

6KPC

Lipid

Cannabinoid

CB2

Homo Sapiens

AM12033

3.2

2020-02-12

doi.org/10.1016/j.cell.2020.01.008

A 2D representation of the interactions of E3R in 6KPC
colored according to ConSurf Conservation Grade (See documentation):

n/a 1 2 3 4 5 6 7 8 9

(Click to enlarge 🔍)

Node1	Node2	LinkStrength	Comm	IsNode1Hub?	IsNode2Hub?	Node1Cons	Node2Cons	Node1Shell	Node2Shell
L:L:?1	R:R:F87	14.1	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:S90	4.83	1	Yes	No	0	4	0	1
L:L:?1	R:R:F91	11.75	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:F94	12.53	1	Yes	Yes	0	3	0	1
L:L:?1	R:R:H95	4.96	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:V113	8.62	1	Yes	No	0	5	0	1
L:L:?1	R:R:T114	11.38	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:F183	20.37	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:Y190	3.77	1	Yes	Yes	0	7	0	1
L:L:?1	R:R:W194	15.38	1	Yes	Yes	0	5	0	1
L:L:?1	R:R:F281	5.48	1	Yes	Yes	0	4	0	1
L:L:?1	R:R:S285	5.79	1	Yes	No	0	5	0	1
R:R:F94	R:R:M22	3.73	1	Yes	No	3	7	1	2
R:R:F94	R:R:M26	11.2	1	Yes	No	3	6	1	2
R:R:F87	R:R:F91	16.08	1	Yes	Yes	6	6	1	1
R:R:F87	R:R:V113	5.24	1	Yes	No	6	5	1	1
R:R:F117	R:R:F87	4.29	1	Yes	Yes	6	6	2	1
R:R:F87	R:R:L289	4.87	1	Yes	No	6	6	1	2
R:R:F91	R:R:H95	6.79	1	Yes	Yes	6	4	1	1
R:R:F91	R:R:S285	3.96	1	Yes	No	6	5	1	1
R:R:F91	R:R:M286	3.73	1	Yes	Yes	6	5	1	2
R:R:F94	R:R:H95	9.05	1	Yes	Yes	3	4	1	1
R:R:F183	R:R:I110	6.28	1	Yes	No	6	4	1	2
R:R:I110	R:R:I186	4.42	0	No	Yes	4	5	2	2
R:R:G111	R:R:T114	3.64	0	No	Yes	6	4	2	1
R:R:S165	R:R:T114	6.4	0	No	Yes	7	4	2	1
R:R:T114	R:R:W194	6.06	1	Yes	Yes	4	5	1	1
R:R:T118	R:R:W194	6.06	1	No	Yes	6	5	2	1
R:R:I198	R:R:T118	6.08	1	No	No	7	6	2	2
R:R:V164	R:R:W194	3.68	0	No	Yes	5	5	2	1
R:R:L167	R:R:Y190	5.86	0	No	Yes	5	7	2	1
R:R:I186	R:R:P168	6.77	1	Yes	No	5	5	2	2
R:R:P168	R:R:Y190	11.13	1	No	Yes	5	7	2	1
R:R:W172	R:R:Y190	11.58	0	Yes	Yes	5	7	2	1
R:R:F183	R:R:L182	3.65	1	Yes	No	6	4	1	2
R:R:F281	R:R:L182	19.49	1	Yes	No	4	4	1	2
R:R:F183	R:R:L191	4.87	1	Yes	No	6	5	1	2
R:R:F183	R:R:M265	4.98	1	Yes	No	6	6	1	2
R:R:F183	R:R:F281	6.43	1	Yes	Yes	6	4	1	1
R:R:I186	R:R:Y190	6.04	1	Yes	Yes	5	7	2	1
R:R:I186	R:R:L191	4.28	1	Yes	No	5	5	2	2
R:R:L195	R:R:W194	3.42	0	No	Yes	4	5	2	1
R:R:I198	R:R:W194	10.57	1	No	Yes	7	5	2	1
R:R:L195	R:R:M265	5.65	0	No	No	4	6	2	2
R:R:F281	R:R:L264	7.31	1	Yes	No	4	4	1	2
R:R:F281	R:R:M265	4.98	1	Yes	No	4	6	1	2
R:R:F281	R:R:S285	7.93	1	Yes	No	4	5	1	1
R:R:V113	R:R:V86	3.21	1	No	No	5	4	1	2
R:R:H95	R:R:L28	2.57	1	Yes	No	4	6	1	2
R:R:K109	R:R:S90	1.53	0	No	No	5	4	2	1
R:R:A282	R:R:F91	1.39	0	No	Yes	4	6	2	1

Statistics	Value
Average Number Of Links	12.00
Average Number Of Links With An Hub	9.00
Average Interaction Strength	9.91
Average Nodes In Shell	37.00
Average Hubs In Shell	14.00
Average Links In Shell	51.00
Average Links Mediated by Hubs In Shell	47.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

6KPF

Lipid

Cannabinoid

CB2

Homo Sapiens

AM12033

Gi1/Beta1/Gamma2

2.9

2020-02-12

doi.org/10.1016/j.cell.2020.01.008

A 2D representation of the interactions of E3R in 6KPF
colored according to ConSurf Conservation Grade (See documentation):

n/a 1 2 3 4 5 6 7 8 9

(Click to enlarge 🔍)

Node1	Node2	LinkStrength	Comm	IsNode1Hub?	IsNode2Hub?	Node1Cons	Node2Cons	Node1Shell	Node2Shell
R:R:F94	R:R:M22	4.98	3	Yes	No	3	7	1	2
R:R:P184	R:R:Y25	20.86	3	Yes	No	5	4	1	2
R:R:F94	R:R:M26	3.73	3	Yes	No	3	6	1	2
R:R:H95	R:R:L28	7.71	3	Yes	No	4	6	1	2
R:R:F87	R:R:F91	8.57	3	Yes	Yes	6	6	1	1
R:R:F87	R:R:V113	5.24	3	Yes	No	6	5	1	1
R:R:F117	R:R:F87	4.29	3	Yes	Yes	6	6	2	1
R:R:F87	R:R:S285	5.28	3	Yes	No	6	5	1	1
R:R:F87	R:R:L289	6.09	3	Yes	No	6	6	1	2
L:L:?1	R:R:F87	10.97	3	Yes	Yes	0	6	0	1
R:R:K109	R:R:S90	6.12	0	No	No	5	4	2	1
L:L:?1	R:R:S90	3.86	3	Yes	No	0	4	0	1
R:R:F91	R:R:H95	13.58	3	Yes	Yes	6	4	1	1
R:R:F91	R:R:S285	5.28	3	Yes	No	6	5	1	1
R:R:F91	R:R:M286	6.22	3	Yes	No	6	5	1	2
L:L:?1	R:R:F91	9.4	3	Yes	Yes	0	6	0	1
R:R:F94	R:R:H95	9.05	3	Yes	Yes	3	4	1	1
R:R:F106	R:R:F94	5.36	3	No	Yes	9	3	2	1
R:R:F94	R:R:P184	5.78	3	Yes	Yes	3	5	1	1
L:L:?1	R:R:F94	11.75	3	Yes	Yes	0	3	0	1
L:L:?1	R:R:H95	4.96	3	Yes	Yes	0	4	0	1
R:R:F106	R:R:I110	5.02	3	No	No	9	4	2	2
R:R:F106	R:R:P184	4.33	3	No	Yes	9	5	2	1
R:R:F183	R:R:I110	6.28	3	Yes	No	6	4	1	2
R:R:I110	R:R:I186	4.42	0	No	Yes	4	5	2	1
R:R:G111	R:R:T114	3.64	0	No	No	6	4	2	1
L:L:?1	R:R:V113	7.66	3	Yes	No	0	5	0	1
R:R:T114	R:R:W194	6.06	3	No	Yes	4	5	1	1
L:L:?1	R:R:T114	10.43	3	Yes	No	0	4	0	1
R:R:T118	R:R:W194	6.06	3	No	Yes	6	5	2	1
R:R:I198	R:R:T118	6.08	3	No	No	7	6	2	2
R:R:I186	R:R:S180	4.64	0	Yes	No	5	4	1	2
R:R:F183	R:R:P184	4.33	3	Yes	Yes	6	5	1	1
R:R:F183	R:R:M265	4.98	3	Yes	Yes	6	6	1	2
R:R:F183	R:R:F281	6.43	3	Yes	Yes	6	4	1	2
L:L:?1	R:R:F183	26.63	3	Yes	Yes	0	6	0	1
L:L:?1	R:R:P184	8.45	3	Yes	Yes	0	5	0	1
R:R:I186	R:R:P187	5.08	0	Yes	Yes	5	4	1	2
R:R:I186	R:R:Y190	3.63	0	Yes	No	5	7	1	2
L:L:?1	R:R:I186	4.59	3	Yes	Yes	0	5	0	1
R:R:W194	R:R:Y190	7.72	3	Yes	No	5	7	1	2
R:R:L191	R:R:M265	4.24	0	No	Yes	5	6	1	2
L:L:?1	R:R:L191	4.45	3	Yes	No	0	5	0	1
R:R:I198	R:R:W194	15.27	3	No	Yes	7	5	2	1
R:R:M265	R:R:W194	3.49	3	Yes	Yes	6	5	2	1
L:L:?1	R:R:W194	8.79	3	Yes	Yes	0	5	0	1
R:R:F281	R:R:M265	3.73	3	Yes	Yes	4	6	2	2
L:L:?1	R:R:S285	7.73	3	Yes	No	0	5	0	1
R:R:A282	R:R:H95	2.93	0	No	Yes	4	4	2	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	8.00
Average Interaction Strength	9.21
Average Nodes In Shell	33.00
Average Hubs In Shell	13.00
Average Links In Shell	49.00
Average Links Mediated by Hubs In Shell	45.00

Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)

Location of the nodes interacting with this ligand (click to enlarge 🔍)

Statistics	Value
Average Number Of Links	12.75
Average Number Of Links With An Hub	9.00
Average Interaction Strength	9.23
Average Nodes In Shell	35.50
Average Hubs In Shell	14.25
Average Links In Shell	50.50
Average Links Mediated by Hubs In Shell	47.25

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)