Receptor
PDB id Resolution Class Description Source Keywords
2JAJ 2 Å EC: 3.5.3.18 DDAH1 COMPLEXED WITH L-257 HOMO SAPIENS DDAH HYDROLASE NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: DISRUPTION OF METHYLARGININE METABOLISM IMPAIRS VAS HOMEOSTASIS. NAT. MED. V. 13 198 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D20 A:500;
B:500;
 Valid;
Valid;
 none;
none;
 ic50 < 25 uM
232.28 C9 H20 N4 O3 COCCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JAJ 2 Å EC: 3.5.3.18 DDAH1 COMPLEXED WITH L-257 HOMO SAPIENS DDAH HYDROLASE NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: DISRUPTION OF METHYLARGININE METABOLISM IMPAIRS VAS HOMEOSTASIS. NAT. MED. V. 13 198 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: D20; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 D20 1 1
2 1KJ 0.64 0.75
3 NMM 0.625 0.790698
4 2KJ 0.592593 0.734694
5 HAR 0.591837 0.673469
6 ILO 0.55102 0.704545
7 AS1 0.535714 0.723404
8 4JK 0.529412 0.75
9 DA2 0.509434 0.714286
10 VUR 0.5 0.688889
11 3KJ 0.5 0.660377
12 CIR 0.5 0.652174
13 JM2 0.490909 0.777778
14 WT2 0.490566 0.681818
15 ARG 0.489796 0.744186
16 DAR 0.489796 0.744186
17 LN6 0.473684 0.733333
18 RGE 0.473684 0.660714
19 2MR 0.472727 0.772727
20 JM4 0.466667 0.673469
21 JM8 0.466667 0.723404
22 JM7 0.465517 0.73913
23 3AR 0.454545 0.795455
24 VIO 0.446429 0.695652
25 JM6 0.442623 0.782609
26 JM5 0.435484 0.723404
27 HRG 0.433962 0.744186
Similar Ligands (3D)
Ligand no: 1; Ligand: D20; Similar ligands found: 2
No: Ligand Similarity coefficient
1 RPI 0.8934
2 REZ 0.8664
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JAJ; Ligand: D20; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2jaj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JAJ; Ligand: D20; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2jaj.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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