psnGPCR

Code	KCA
Name	methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
Synonyms
Identifier
Formula	C22 H24 F N3 O3
Molecular Weight	397.443
SMILES
PubChem	119025665
Formal Charge	0
Total Atoms	53
Total Chiral Atoms	1
Total Bonds	55
Total Aromatic Bonds	16
Networks	5

This ligand is also present in the following 5 networks:

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

6N4B

Lipid

Cannabinoid

CB1

Homo Sapiens

MDMB-Fubinaca

Gi1/Beta1/Gamma2

2019-01-30

10.1016/j.cell.2018.11.040

A 2D representation of the interactions of KCA in 6N4B
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:?501	R:R:F170	7.86	2	Yes	Yes	0	7	0	1
L:L:?501	R:R:S173	6.06	2	Yes	No	0	4	0	1
L:L:?501	R:R:F174	5.9	2	Yes	Yes	0	5	0	1
L:L:?501	R:R:F177	12.77	2	Yes	Yes	0	4	0	1
L:L:?501	R:R:H178	7.26	2	Yes	Yes	0	4	0	1
L:L:?501	R:R:V196	9.62	2	Yes	No	0	7	0	1
L:L:?501	R:R:T197	8.32	2	Yes	No	0	6	0	1
L:L:?501	R:R:F200	6.88	2	Yes	Yes	0	7	0	1
L:L:?501	R:R:F268	21.62	2	Yes	Yes	0	5	0	1
L:L:?501	R:R:I271	5.76	2	Yes	Yes	0	3	0	1
L:L:?501	R:R:Y275	2.84	2	Yes	Yes	0	7	0	1
L:L:?501	R:R:L276	2.23	2	Yes	Yes	0	5	0	1
L:L:?501	R:R:F379	2.95	2	Yes	Yes	0	4	0	1
L:L:?501	R:R:S383	6.06	2	Yes	No	0	6	0	1
R:R:H178	R:R:L111	3.86	2	Yes	No	4	4	1	2
R:R:F174	R:R:I119	2.51	2	Yes	No	5	5	1	2
R:R:F174	R:R:S123	2.64	2	Yes	No	5	7	1	2
R:R:F170	R:R:F174	16.08	2	Yes	Yes	7	5	1	1
R:R:F170	R:R:V196	9.18	2	Yes	No	7	7	1	1
R:R:F170	R:R:F200	6.43	2	Yes	Yes	7	7	1	1
R:R:F170	R:R:L387	10.96	2	Yes	No	7	7	1	2
R:R:K192	R:R:S173	7.65	0	No	No	6	4	2	1
R:R:F174	R:R:H178	4.53	2	Yes	Yes	5	4	1	1
R:R:D176	R:R:F177	2.39	2	No	Yes	3	4	2	1
R:R:D176	R:R:R182	14.29	2	No	No	3	4	2	2
R:R:F177	R:R:H178	10.18	2	Yes	Yes	4	4	1	1
R:R:F177	R:R:R182	13.9	2	Yes	No	4	4	1	2
R:R:F189	R:R:L193	8.53	2	Yes	Yes	9	4	2	2
R:R:F189	R:R:P269	8.67	2	Yes	No	9	3	2	2
R:R:F189	R:R:I271	7.54	2	Yes	Yes	9	3	2	1
R:R:G194	R:R:L193	1.71	2	No	Yes	6	4	2	2
R:R:L193	R:R:T197	2.95	2	Yes	No	4	6	2	1
R:R:I271	R:R:L193	5.71	2	Yes	Yes	3	4	1	2
R:R:G194	R:R:T197	3.64	2	No	No	6	6	2	1
R:R:F200	R:R:V196	6.55	2	Yes	No	7	7	1	1
R:R:C386	R:R:F200	8.38	2	No	Yes	7	7	2	1
R:R:F200	R:R:L387	2.44	2	Yes	No	7	7	1	2
R:R:P251	R:R:W255	2.7	2	No	Yes	6	5	2	2
R:R:P251	R:R:Y275	5.56	2	No	Yes	6	7	2	1
R:R:D272	R:R:W255	15.63	2	Yes	Yes	5	5	2	2
R:R:W255	R:R:Y275	5.79	2	Yes	Yes	5	7	2	1
R:R:F268	R:R:I267	17.58	2	Yes	Yes	5	4	1	2
R:R:I267	R:R:L276	12.85	2	Yes	Yes	4	5	2	1
R:R:I267	R:R:M363	5.83	2	Yes	Yes	4	6	2	2
R:R:F268	R:R:P269	2.89	2	Yes	No	5	3	1	2
R:R:F268	R:R:I271	2.51	2	Yes	Yes	5	3	1	1
R:R:F268	R:R:L276	2.44	2	Yes	Yes	5	5	1	1
R:R:F268	R:R:F379	2.14	2	Yes	Yes	5	4	1	1
R:R:I271	R:R:Y275	4.84	2	Yes	Yes	3	7	1	1
R:R:D272	R:R:Y275	3.45	2	Yes	Yes	5	7	2	1
R:R:I280	R:R:L276	2.85	2	Yes	Yes	5	5	2	1
R:R:L276	R:R:M363	2.83	2	Yes	Yes	5	6	1	2
R:R:I280	R:R:M363	2.92	2	Yes	Yes	5	6	2	2
R:R:F379	R:R:I362	6.28	2	Yes	No	4	4	1	2
R:R:F379	R:R:M363	2.49	2	Yes	Yes	4	6	1	2
R:R:F379	R:R:S383	6.61	2	Yes	No	4	6	1	1

Statistics	Value
Average Number Of Links	14.00
Average Number Of Links With An Hub	10.00
Average Interaction Strength	7.58
Average Nodes In Shell	34.00
Average Hubs In Shell	18.00
Average Links In Shell	56.00
Average Links Mediated by Hubs In Shell	53.00

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

8WU1

Lipid

Cannabinoid

CB1

Homo Sapiens

PubChem 119025665

Arrestin2

3.2

2024-03-20

To be published

A 2D representation of the interactions of KCA in 8WU1
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	8.77	2	Yes	No	0	7	0	1
L:L:?1	R:R:F174	14.02	2	Yes	Yes	0	5	0	1
L:L:?1	R:R:L193	4.98	2	Yes	No	0	4	0	1
L:L:?1	R:R:V196	7.5	2	Yes	No	0	7	0	1
L:L:?1	R:R:T197	7.43	2	Yes	No	0	6	0	1
L:L:?1	R:R:F200	19.28	2	Yes	Yes	0	7	0	1
L:L:?1	R:R:F268	13.15	2	Yes	Yes	0	5	0	1
L:L:?1	R:R:I271	3.08	2	Yes	Yes	0	3	0	1
L:L:?1	R:R:Y275	5.06	2	Yes	Yes	0	7	0	1
L:L:?1	R:R:L276	4.98	2	Yes	Yes	0	5	0	1
L:L:?1	R:R:W279	17.21	2	Yes	Yes	0	6	0	1
L:L:?1	R:R:L359	2.99	2	Yes	No	0	7	0	1
L:L:?1	R:R:F379	12.27	2	Yes	Yes	0	4	0	1
L:L:?1	R:R:S383	6.48	2	Yes	No	0	6	0	1
R:R:F174	R:R:I119	5.02	0	Yes	No	5	5	1	2
R:R:F170	R:R:S383	7.93	2	No	No	7	6	1	1
R:R:F170	R:R:L387	3.65	2	No	Yes	7	7	1	2
R:R:F174	R:R:H178	12.44	0	Yes	No	5	4	1	2
R:R:A380	R:R:F174	2.77	0	No	Yes	4	5	2	1
R:R:F268	R:R:L193	3.65	2	Yes	No	5	4	1	1
R:R:I271	R:R:L193	2.85	2	Yes	No	3	4	1	1
R:R:T197	R:R:W279	6.06	2	No	Yes	6	6	1	1
R:R:F200	R:R:S199	3.96	0	Yes	No	7	7	1	2
R:R:F200	R:R:W356	6.01	0	Yes	Yes	7	8	1	2
R:R:C386	R:R:F200	5.59	0	No	Yes	7	7	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:F268	R:R:S265	5.28	2	Yes	No	5	4	1	2
R:R:I271	R:R:S265	6.19	2	Yes	No	3	4	1	2
R:R:F268	R:R:I267	6.28	2	Yes	No	5	4	1	2
R:R:F379	R:R:I267	7.54	2	Yes	No	4	4	1	2
R:R:F268	R:R:I271	8.79	2	Yes	Yes	5	3	1	1
R:R:F268	R:R:M363	3.73	2	Yes	Yes	5	6	1	2
R:R:F268	R:R:F379	6.43	2	Yes	Yes	5	4	1	1
R:R:W279	R:R:Y275	3.86	2	Yes	Yes	6	7	1	1
R:R:I280	R:R:L276	4.28	2	Yes	Yes	5	5	2	1
R:R:L276	R:R:M363	2.83	2	Yes	Yes	5	6	1	2
R:R:L276	R:R:V367	4.47	2	Yes	No	5	4	1	2
R:R:I280	R:R:W279	3.52	2	Yes	Yes	5	6	2	1
R:R:T283	R:R:W279	9.7	2	Yes	Yes	8	6	2	1
R:R:I280	R:R:M363	5.83	2	Yes	Yes	5	6	2	2
R:R:T283	R:R:W356	3.64	2	Yes	Yes	8	8	2	2
R:R:C386	R:R:L359	6.35	0	No	No	7	7	2	1
R:R:I362	R:R:M363	2.92	2	No	Yes	4	6	2	2
R:R:F379	R:R:I362	7.54	2	Yes	No	4	4	1	2
R:R:F379	R:R:M363	7.46	2	Yes	Yes	4	6	1	2
R:R:T201	R:R:W279	2.43	0	No	Yes	6	6	2	1
R:R:D272	R:R:Y275	2.3	0	No	Yes	5	7	2	1
R:R:G194	R:R:T197	1.82	0	No	No	6	6	2	1
R:R:S173	R:R:V196	1.62	0	No	No	4	7	2	1

Statistics	Value
Average Number Of Links	14.00
Average Number Of Links With An Hub	8.00
Average Interaction Strength	9.09
Average Nodes In Shell	35.00
Average Hubs In Shell	14.00
Average Links In Shell	50.00
Average Links Mediated by Hubs In Shell	46.00

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

9B65

Lipid

Cannabinoid

CB1

Homo Sapiens

KCA

Gi1/Beta1/Gamma2

3.03

2025-03-05

10.1038/s41586-025-08618-7

A 2D representation of the interactions of KCA in 9B65
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	7.89	9	Yes	Yes	0	7	0	1
L:L:?1	R:R:F189	3.51	9	Yes	Yes	0	9	0	1
L:L:?1	R:R:L193	13.94	9	Yes	No	0	4	0	1
L:L:?1	R:R:V196	17.15	9	Yes	No	0	7	0	1
L:L:?1	R:R:T197	7.43	9	Yes	No	0	6	0	1
L:L:?1	R:R:F200	13.15	9	Yes	Yes	0	7	0	1
L:L:?1	R:R:P269	7.09	9	Yes	No	0	3	0	1
L:L:?1	R:R:Y275	5.91	9	Yes	Yes	0	7	0	1
L:L:?1	R:R:L276	3.98	9	Yes	No	0	5	0	1
L:L:?1	R:R:W279	6.56	9	Yes	Yes	0	6	0	1
L:L:?1	R:R:M363	3.05	9	Yes	Yes	0	6	0	1
L:L:?1	R:R:S383	5.4	9	Yes	Yes	0	6	0	1
R:R:I169	R:R:V196	3.07	0	No	No	5	7	2	1
R:R:F170	R:R:F174	9.65	9	Yes	No	7	5	1	2
R:R:F170	R:R:F200	5.36	9	Yes	Yes	7	7	1	1
R:R:F170	R:R:S383	6.61	9	Yes	Yes	7	6	1	1
R:R:D176	R:R:F189	3.58	9	No	Yes	3	9	2	1
R:R:D176	R:R:K192	8.3	9	No	Yes	3	6	2	2
R:R:D184	R:R:F189	4.78	0	Yes	Yes	2	9	2	1
R:R:F189	R:R:K192	4.96	9	Yes	Yes	9	6	1	2
R:R:G194	R:R:L193	3.42	0	No	No	6	4	2	1
R:R:I271	R:R:L193	4.28	23	Yes	No	3	4	2	1
R:R:F200	R:R:V196	5.24	9	Yes	No	7	7	1	1
R:R:T197	R:R:T201	3.14	0	No	Yes	6	6	1	2
R:R:A248	R:R:T197	5.03	0	No	No	7	6	2	1
R:R:C386	R:R:F200	6.98	0	No	Yes	7	7	2	1
R:R:T201	R:R:W279	6.06	0	Yes	Yes	6	6	2	1
R:R:L250	R:R:Y275	16.41	0	No	Yes	5	7	2	1
R:R:I271	R:R:P269	5.08	23	Yes	No	3	3	2	1
R:R:D272	R:R:Y275	3.45	0	No	Yes	5	7	2	1
R:R:F278	R:R:Y275	3.09	0	No	Yes	6	7	2	1
R:R:L276	R:R:M363	8.48	9	No	Yes	5	6	1	1
R:R:T283	R:R:W279	8.49	9	No	Yes	8	6	2	1
R:R:W279	R:R:W356	4.69	9	Yes	Yes	6	8	1	2
R:R:M363	R:R:W279	4.65	9	Yes	Yes	6	6	1	1
R:R:I280	R:R:M363	2.92	0	No	Yes	5	6	2	1
R:R:T283	R:R:W356	8.49	9	No	Yes	8	8	2	2
R:R:L359	R:R:S383	3	0	Yes	Yes	7	6	2	1
R:R:C386	R:R:S383	3.44	0	No	Yes	7	6	2	1
L:L:?1	R:R:S173	2.16	9	Yes	No	0	4	0	1

Statistics	Value
Average Number Of Links	13.00
Average Number Of Links With An Hub	7.00
Average Interaction Strength	7.48
Average Nodes In Shell	31.00
Average Hubs In Shell	14.00
Average Links In Shell	40.00
Average Links Mediated by Hubs In Shell	37.00

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	13.20
Average Number Of Links With An Hub	7.80
Average Interaction Strength	7.85
Average Nodes In Shell	32.20
Average Hubs In Shell	14.40
Average Links In Shell	45.40
Average Links Mediated by Hubs In Shell	41.80

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)