psnGPCR

Code	U30
Name	Etrumadenant
Synonyms	Etrumadenant
Identifier	3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
Formula	C23 H22 N8 O
Molecular Weight	426.474
SMILES	Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N
PubChem	135242184
Formal Charge	0
Total Atoms	54
Total Chiral Atoms	0
Total Bonds	57
Total Aromatic Bonds	23
Networks	3

This ligand is also present in the following 3 networks:

Show

PDB

Class

SubFamily

Type

SubType

Species

Orthosteric Ligand

Other Ligand(s)

Protein Partners

Resolution

Date

DOI

8C9W

Nucleotide

Adenosine

A2A

Homo Sapiens

Etrumadenant

2.11

2023-07-12

10.1038/s42004-023-00894-6

A 2D representation of the interactions of U30 in 8C9W
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:E13	R:R:Y9	17.96	1	Yes	Yes	6	5	2	1
R:R:S67	R:R:Y9	3.82	1	No	Yes	3	5	1	1
R:R:Y271	R:R:Y9	9.93	0	Yes	Yes	3	5	2	1
L:L:?1	R:R:Y9	6.31	1	Yes	Yes	0	5	0	1
R:R:E13	R:R:H278	13.54	1	Yes	Yes	6	6	2	2
R:R:A59	R:R:V84	3.39	0	No	No	6	6	2	1
L:L:?1	R:R:S67	7.28	1	Yes	No	0	3	0	1
L:L:?1	R:R:V84	3.21	1	Yes	No	0	6	0	1
R:R:L85	R:R:Y176	3.52	1	Yes	Yes	4	6	1	2
R:R:L85	R:R:M177	4.24	1	Yes	Yes	4	6	1	1
R:R:L85	R:R:N181	4.12	1	Yes	No	4	5	1	2
L:L:?1	R:R:L85	6.71	1	Yes	Yes	0	4	0	1
R:R:T88	R:R:W246	7.28	1	No	Yes	6	8	1	1
L:L:?1	R:R:T88	4.76	1	Yes	No	0	6	0	1
R:R:F168	R:R:V172	13.11	1	Yes	No	4	3	1	2
R:R:F168	R:R:M177	6.22	1	Yes	Yes	4	6	1	1
L:L:?1	R:R:F168	27.55	1	Yes	Yes	0	4	0	1
R:R:M174	R:R:N253	8.41	0	Yes	No	4	5	2	1
R:R:M177	R:R:Y176	3.59	1	Yes	Yes	6	6	1	2
R:R:N181	R:R:Y176	10.47	1	No	Yes	5	6	2	2
R:R:M177	R:R:N253	4.21	1	Yes	No	6	5	1	1
L:L:?1	R:R:M177	6.09	1	Yes	Yes	0	6	0	1
R:R:F182	R:R:V186	3.93	1	Yes	No	5	7	2	2
R:R:F182	R:R:H250	29.41	1	Yes	No	5	6	2	1
R:R:H250	R:R:V186	6.92	1	No	No	6	7	1	2
R:R:F242	R:R:W246	11.02	1	Yes	Yes	9	8	2	1
R:R:S277	R:R:W246	14.83	0	No	Yes	7	8	2	1
L:L:?1	R:R:W246	13.5	1	Yes	Yes	0	8	0	1
R:R:A273	R:R:L249	4.73	0	No	No	6	5	2	1
L:L:?1	R:R:L249	11.18	1	Yes	No	0	5	0	1
L:L:?1	R:R:H250	6.23	1	Yes	No	0	6	0	1
L:L:?1	R:R:N253	9.62	1	Yes	No	0	5	0	1
R:R:H278	R:R:I274	3.98	1	Yes	No	6	4	2	1
L:L:?1	R:R:I274	14.61	1	Yes	No	0	4	0	1
R:R:H278	R:R:S277	4.18	1	Yes	No	6	7	2	2
R:R:A81	R:R:F168	2.77	0	No	Yes	5	4	2	1

Statistics	Value
Average Number Of Links	12.00
Average Number Of Links With An Hub	5.00
Average Interaction Strength	9.75
Average Nodes In Shell	27.00
Average Hubs In Shell	13.00
Average Links In Shell	36.00
Average Links Mediated by Hubs In Shell	33.00

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

8CIC

Nucleotide

Adenosine

A2A

Homo sapiens

Etrumadenant

2.1

2023-05-31

10.1038/s42004-023-00894-6

A 2D representation of the interactions of U30 in 8CIC
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:E13	R:R:Y9	17.96	1	Yes	Yes	6	5	2	1
R:R:S67	R:R:Y9	5.09	1	No	Yes	3	5	1	1
R:R:Y271	R:R:Y9	14.89	0	No	Yes	3	5	2	1
L:L:?1	R:R:Y9	6.95	1	Yes	Yes	0	5	0	1
R:R:E13	R:R:H278	13.54	1	Yes	Yes	6	6	2	2
R:R:A59	R:R:V84	3.39	0	No	No	6	6	2	1
L:L:?1	R:R:S67	5.66	1	Yes	No	0	3	0	1
L:L:?1	R:R:V84	4.01	1	Yes	No	0	6	0	1
R:R:G136	R:R:L85	3.42	0	No	Yes	6	4	2	1
R:R:L85	R:R:Y176	3.52	1	Yes	Yes	4	6	1	2
R:R:L85	R:R:M177	4.24	1	Yes	Yes	4	6	1	1
R:R:L85	R:R:N181	6.87	1	Yes	No	4	5	1	2
L:L:?1	R:R:L85	5.96	1	Yes	Yes	0	4	0	1
R:R:F168	R:R:V172	14.42	1	Yes	No	4	3	1	2
R:R:F168	R:R:M177	7.46	1	Yes	Yes	4	6	1	1
L:L:?1	R:R:F168	26.9	1	Yes	Yes	0	4	0	1
R:R:M174	R:R:N253	9.82	0	No	No	4	5	2	1
R:R:M177	R:R:Y176	3.59	1	Yes	Yes	6	6	1	2
R:R:N181	R:R:Y176	8.14	1	No	Yes	5	6	2	2
L:L:?1	R:R:M177	6.09	1	Yes	Yes	0	6	0	1
R:R:H250	R:R:N181	3.83	1	Yes	No	6	5	1	2
R:R:F182	R:R:V186	3.93	1	Yes	No	5	7	2	2
R:R:F182	R:R:H250	26.02	1	Yes	Yes	5	6	2	1
R:R:H250	R:R:V186	6.92	1	Yes	No	6	7	1	2
R:R:F242	R:R:W246	17.04	1	Yes	Yes	9	8	2	1
R:R:F242	R:R:N280	9.67	1	Yes	Yes	9	9	2	2
R:R:S277	R:R:W246	12.36	0	No	Yes	7	8	2	1
R:R:N280	R:R:W246	4.52	1	Yes	Yes	9	8	2	1
L:L:?1	R:R:W246	8.59	1	Yes	Yes	0	8	0	1
R:R:A273	R:R:L249	4.73	0	No	No	6	5	2	1
R:R:I274	R:R:L249	4.28	1	No	No	4	5	1	1
L:L:?1	R:R:L249	11.93	1	Yes	No	0	5	0	1
L:L:?1	R:R:H250	6.23	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:N253	10.36	1	Yes	No	0	5	0	1
R:R:H278	R:R:I274	3.98	1	Yes	No	6	4	2	1
L:L:?1	R:R:I274	16.15	1	Yes	No	0	4	0	1
R:R:H278	R:R:S277	4.18	1	Yes	No	6	7	2	2
R:R:A81	R:R:F168	2.77	0	No	Yes	5	4	2	1
R:R:A88	R:R:W246	2.59	0	No	Yes	6	8	2	1

Statistics	Value
Average Number Of Links	11.00
Average Number Of Links With An Hub	6.00
Average Interaction Strength	9.89
Average Nodes In Shell	29.00
Average Hubs In Shell	13.00
Average Links In Shell	39.00
Average Links Mediated by Hubs In Shell	35.00

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

8JWZ

Nucleotide

Adenosine

A2A

Homo Sapiens

AB928

2.37

2023-08-16

10.1007/s11427-023-2459-8

A 2D representation of the interactions of U30 in 8JWZ
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:I10	R:R:Y9	3.63	0	No	Yes	6	5	2	1
R:R:E13	R:R:Y9	14.59	1	Yes	Yes	6	5	2	1
R:R:I64	R:R:Y9	3.63	1	No	Yes	6	5	2	1
R:R:S67	R:R:Y9	3.82	1	No	Yes	3	5	1	1
R:R:Y271	R:R:Y9	11.91	1	No	Yes	3	5	1	1
L:L:?1	R:R:Y9	4.42	1	Yes	Yes	0	5	0	1
R:R:E13	R:R:I64	5.47	1	Yes	No	6	6	2	2
R:R:E13	R:R:H278	13.54	1	Yes	Yes	6	6	2	2
L:L:?1	R:R:A63	3.39	1	Yes	No	0	5	0	1
L:L:?1	R:R:I66	5.38	1	Yes	No	0	4	0	1
L:L:?1	R:R:S67	5.66	1	Yes	No	0	3	0	1
R:R:C82	R:R:L85	3.17	0	No	Yes	5	4	2	1
R:R:L85	R:R:Y176	8.21	1	Yes	Yes	4	6	1	2
R:R:L85	R:R:M177	4.24	1	Yes	Yes	4	6	1	1
R:R:L85	R:R:N181	4.12	1	Yes	No	4	5	1	2
L:L:?1	R:R:L85	6.71	1	Yes	Yes	0	4	0	1
R:R:T88	R:R:W246	10.92	1	No	Yes	6	8	1	1
L:L:?1	R:R:T88	4.76	1	Yes	No	0	6	0	1
R:R:F168	R:R:V172	14.42	1	Yes	No	4	3	1	2
R:R:F168	R:R:M177	6.22	1	Yes	Yes	4	6	1	1
L:L:?1	R:R:F168	26.24	1	Yes	Yes	0	4	0	1
R:R:M174	R:R:M177	4.33	1	Yes	Yes	4	6	2	1
R:R:M174	R:R:N253	9.82	1	Yes	No	4	5	2	1
R:R:M177	R:R:Y176	3.59	1	Yes	Yes	6	6	1	2
R:R:N181	R:R:Y176	5.81	1	No	Yes	5	6	2	2
R:R:M177	R:R:N253	4.21	1	Yes	No	6	5	1	1
L:L:?1	R:R:M177	6.85	1	Yes	Yes	0	6	0	1
R:R:H250	R:R:N181	3.83	0	Yes	No	6	5	1	2
R:R:F182	R:R:H250	24.89	1	Yes	Yes	5	6	2	1
R:R:H250	R:R:V186	9.69	0	Yes	No	6	7	1	2
R:R:F242	R:R:W246	12.03	0	Yes	Yes	9	8	2	1
R:R:S277	R:R:W246	12.36	0	No	Yes	7	8	2	1
L:L:?1	R:R:W246	11.04	1	Yes	Yes	0	8	0	1
R:R:I274	R:R:L249	4.28	1	No	No	4	5	1	1
L:L:?1	R:R:L249	15.66	1	Yes	No	0	5	0	1
L:L:?1	R:R:H250	6.23	1	Yes	Yes	0	6	0	1
L:L:?1	R:R:N253	9.62	1	Yes	No	0	5	0	1
L:L:?1	R:R:Y271	5.68	1	Yes	No	0	3	0	1
R:R:H278	R:R:I274	3.98	1	Yes	No	6	4	2	1
L:L:?1	R:R:I274	16.91	1	Yes	No	0	4	0	1
R:R:H278	R:R:S277	4.18	1	Yes	No	6	7	2	2
R:R:A81	R:R:F168	2.77	0	No	Yes	5	4	2	1
R:R:L267	R:R:Y271	2.34	0	No	No	3	3	2	1

Statistics	Value
Average Number Of Links	14.00
Average Number Of Links With An Hub	6.00
Average Interaction Strength	9.18
Average Nodes In Shell	30.00
Average Hubs In Shell	13.00
Average Links In Shell	43.00
Average Links Mediated by Hubs In Shell	41.00

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	12.33
Average Number Of Links With An Hub	5.67
Average Interaction Strength	9.61
Average Nodes In Shell	28.67
Average Hubs In Shell	13.00
Average Links In Shell	39.33
Average Links Mediated by Hubs In Shell	36.33

Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

Location of the nodes interacting with this ligand

(Click to enlarge 🔍)