Receptor
PDB id Resolution Class Description Source Keywords
1wtg 2.2 Å EC: 3.4.21.21 HUMAN FACTOR VIIA-TISSUE FACTOR COMPLEXED WITH ETHYLSULFONAM BIPHENYLALANINE-GLN-P-AMINOBENZAMIDINE HOMO SAPIENS SERINE PROTEASE HYDROLASE-BLOOD CLOTTING COMPLEX
Ref.: NOVEL INTERACTIONS OF LARGE P3 MOIETY AND SMALL P4 THE BINDING OF THE PEPTIDE MIMETIC FACTOR VIIA INHI BIOCHEM.BIOPHYS.RES.COMMUN. V. 326 859 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3BP H:2001;
 Valid;
 none;
 ic50 = 93 nM
592.709 C30 H36 N6 O5 S CCS(=...
BGC L:1052;
 Part of Protein;
 none;
 submit data
180.156 C6 H12 O6 C([C@...
CA H:1001;
L:1002;
L:1003;
L:1004;
L:1005;
L:1006;
L:1007;
L:1008;
L:1009;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
FUC L:1060;
 Invalid;
 none;
 submit data
164.156 C6 H12 O5 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B7D 2.24 Å EC: 3.4.21.21 FACTOR VIIA INHIBITORS: CHEMICAL OPTIMIZATION, PRECLINICAL PHARMACOKINETICS, PHARMACODYNAMICS, AND EFFICACY IN A BABOOT HROMBOSIS MODEL HOMO SAPIENS SHORT HYDROGEN BOND BLOOD CLOTTING
Ref.: FACTOR VIIA INHIBITORS: CHEMICAL OPTIMIZATION, PREC PHARMACOKINETICS, PHARMACODYNAMICS, AND EFFICACY IN ARTERIAL BABOON THROMBOSIS MODEL. BIOORG.MED.CHEM.LETT. V. 16 2037 2006
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1WQV ic50 = 130 nM PSM C20 H33 N5 O5 S2 CCCS(=O)(=....
2 1WUN ic50 = 62 nM P5B C26 H33 N7 O5 S CCS(=O)(=O....
3 2B7D Ki = 0.002 uM C1B C26 H24 N6 O7 [H]/N=C(/c....
4 2A2Q - PBZ C7 H10 N3 c1cc(ccc1C....
5 1Z6J ic50 = 0.0094 uM PY3 C34 H40 N10 O4 CC[C@@H](C....
6 2ZZU ic50 = 39 nM 359 C34 H39 N7 O8 S [H]/N=C(/c....
7 1W0Y Ki = 0.38 uM 771 C23 H26 N4 O4 S COc1cc(c(c....
8 2FLR Ki = 0.8 uM 7NH C21 H18 N4 O2 c1cc(cc(c1....
9 2AER - BEN C7 H8 N2 [H]/N=C(c1....
10 1WTG ic50 = 93 nM 3BP C30 H36 N6 O5 S CCS(=O)(=O....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1WQV ic50 = 130 nM PSM C20 H33 N5 O5 S2 CCCS(=O)(=....
2 1WUN ic50 = 62 nM P5B C26 H33 N7 O5 S CCS(=O)(=O....
3 2B7D Ki = 0.002 uM C1B C26 H24 N6 O7 [H]/N=C(/c....
4 2A2Q - PBZ C7 H10 N3 c1cc(ccc1C....
5 1Z6J ic50 = 0.0094 uM PY3 C34 H40 N10 O4 CC[C@@H](C....
6 2ZZU ic50 = 39 nM 359 C34 H39 N7 O8 S [H]/N=C(/c....
7 1W0Y Ki = 0.38 uM 771 C23 H26 N4 O4 S COc1cc(c(c....
8 2FLR Ki = 0.8 uM 7NH C21 H18 N4 O2 c1cc(cc(c1....
9 2AER - BEN C7 H8 N2 [H]/N=C(c1....
10 1WTG ic50 = 93 nM 3BP C30 H36 N6 O5 S CCS(=O)(=O....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1WQV ic50 = 130 nM PSM C20 H33 N5 O5 S2 CCCS(=O)(=....
2 1WUN ic50 = 62 nM P5B C26 H33 N7 O5 S CCS(=O)(=O....
3 2B7D Ki = 0.002 uM C1B C26 H24 N6 O7 [H]/N=C(/c....
4 2A2Q - PBZ C7 H10 N3 c1cc(ccc1C....
5 1Z6J ic50 = 0.0094 uM PY3 C34 H40 N10 O4 CC[C@@H](C....
6 2ZZU ic50 = 39 nM 359 C34 H39 N7 O8 S [H]/N=C(/c....
7 1W0Y Ki = 0.38 uM 771 C23 H26 N4 O4 S COc1cc(c(c....
8 2FLR Ki = 0.8 uM 7NH C21 H18 N4 O2 c1cc(cc(c1....
9 2AER - BEN C7 H8 N2 [H]/N=C(c1....
10 1WTG ic50 = 93 nM 3BP C30 H36 N6 O5 S CCS(=O)(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3BP; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 3BP 1 1
2 P5B 0.632653 0.885714
3 359 0.5 0.794872
4 3ZD 0.48 0.9375
5 7IN 0.44898 0.855072
6 UET 0.421569 0.921875
7 PSM 0.419048 0.8
8 D6J 0.411215 0.855072
9 5IN 0.409091 0.830986
10 SK1 0.403846 0.857143
11 6V2 0.401869 0.828571
Similar Ligands (3D)
Ligand no: 1; Ligand: 3BP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B7D; Ligand: C1B; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2b7d.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1FIW PBZ 46.4567
2 1PQ7 ARG 47.3214
3 1OSS BEN 48.4305
4 2PKA BEN 48.75
5 2PKA BEN 48.75
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