Receptor
PDB id Resolution Class Description Source Keywords
2ORS 2 Å EC: 1.14.13.39 MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DOMAIN (DELTA 114) 4-(BENZO[1,3]DIOXOL-5-YLOXY)-2-(4-IMIDAZOL-1- Y L-PHENOXY)-6-METHYL-PYRIMIDINE COMPLEX MUS MUSCULUS NITRIC OXIDE L-ARGININE MONOOXYGENASE HEME DIMERIZATION INHIBITOR NOS OXIDOREDUCTASE
Ref.: DESIGN, SYNTHESIS, AND ACTIVITY OF 2-IMIDAZOL-1-YLPYRIMIDINE DERIVED INDUCIBLE NITRIC OXIDE SYNTHASE DIMERIZATION INHIBITORS J.MED.CHEM. V. 50 1146 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
391 A:601;
Valid;
none;
submit data
388.376 C21 H16 N4 O4 Cc1cc...
EDO A:602;
A:603;
A:604;
A:605;
A:606;
A:607;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:600;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ORO 2 Å EC: 1.14.13.39 MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DOMAIN (DELTA 114) (R)-1-(2-IMIDAZOL-1-YL-6-METHYL-PYRIMIDIN-4- Y L)-PYRROLIDINE-2-CARBOXYLIC ACID (2-BENZO[1,3]DIOXOL-5-YL-ET HYL)-AMIDE COMPLEX MUS MUSCULUS NITRIC OXIDE; L-ARGININE MONOOXYGENASE; HEME; DIMERIZATION; INHIBITOR; NOS OXIDOREDUCTASE
Ref.: DESIGN, SYNTHESIS, AND ACTIVITY OF 2-IMIDAZOL-1-YLPYRIMIDINE DERIVED INDUCIBLE NITRIC OXIDE SYNTHASE DIMERIZATION INHIBITORS J.MED.CHEM. V. 50 1146 2007
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1DWV - HAR C6 H14 N4 O3 C(C[C@@H](....
2 2ORS - 391 C21 H16 N4 O4 Cc1cc(nc(n....
3 1M8D Kd ~ 4.3 uM CLW C7 H4 Cl N O2 c1cc2c(cc1....
4 1DF1 - ITU C3 H8 N2 S CCSC(=N)N
5 2NOS - AGU C H6 N4 C(=N)(N)NN
6 1R35 ic50 = 6.09 uM I58 C8 H16 F N3 O2 [H]/N=C(/C....
7 2ORR - 333 C20 H14 N4 O4 c1cc(ccc1n....
8 1DD7 ic50 = 28 nM 1PM C23 H25 N7 O5 COC(=O)N1C....
9 3NQS - H4B NO n/a n/a
10 2ORO ic50 = 0.29 nM 228 C22 H24 N6 O3 Cc1cc(nc(n....
11 3EAI ic50 = 0.074 uM 328 C19 H20 N4 O2 COc1ccnc(c....
12 1N2N - H4B C9 H15 N5 O3 C[C@@H]([C....
13 1M9T - H4B C9 H15 N5 O3 C[C@@H]([C....
14 2ORP ic50 = 1.9 nM R86 C27 H35 N7 O3 Cc1cc(nc(n....
15 3EBF ic50 = 0.4 uM 332 C17 H19 N3 O2 S c1cc2c(cc1....
16 1QW4 - H4B C9 H15 N5 O3 C[C@@H]([C....
17 1JWK - HBI C9 H13 N5 O3 C[C@@H]([C....
18 2ORQ - MR1 C8 H9 N O2 c1cc2c(cc1....
19 3E6N ic50 = 0.015 uM AS3 C9 H14 N2 CCCc1cc(cc....
20 3E65 ic50 = 0.13 uM XXZ C20 H22 F N5 O c1cc2c(c(c....
21 3E6T ic50 = 1.2 uM 1A2 C21 H22 F2 N6 O CCN1c2c(cc....
22 3E7M - H4B C9 H15 N5 O3 C[C@@H]([C....
23 1DWW - HAR C6 H14 N4 O3 C(C[C@@H](....
24 3E68 ic50 = 0.12 uM AT6 C16 H16 N4 O Cc1cc(nc(c....
25 3E6L ic50 = 0.72 uM A11 C13 H18 Cl N3 O2 CCOC(=O)N1....
26 3EBD ic50 = 0.04 uM 329 C8 H10 N2 O S C[C@H]1CN=....
27 2ORT - 342 C22 H23 N3 O3 c1cc(ccc1n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1DWV - HAR C6 H14 N4 O3 C(C[C@@H](....
2 2ORS - 391 C21 H16 N4 O4 Cc1cc(nc(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1DWV - HAR C6 H14 N4 O3 C(C[C@@H](....
2 2ORS - 391 C21 H16 N4 O4 Cc1cc(nc(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 391; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 391 1 1
2 333 0.654321 0.982143
Similar Ligands (3D)
Ligand no: 1; Ligand: 391; Similar ligands found: 1
No: Ligand Similarity coefficient
1 342 0.9176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ORO; Ligand: 228; 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: 2oro.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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