Receptor
PDB id Resolution Class Description Source Keywords
1WUN 2.4 Å EC: 3.4.21.21 HUMAN FACTOR VIIA-TISSUE FACTOR COMPLEXED WITH ETHYLSULFONAMIDE-D-TRP-GLN-P-AMINOBENZAMIDINE HOMO SAPIENS SERINE PROTEASE HYDROLASE/BLOOD CLOTTING COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF P3 MOIETIES IN THE PEPTIDE MIMETIC FACTOR VIIA INHIBITOR BIOCHEM.BIOPHYS.RES.COMMUN. V. 327 589 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
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...
P5B H:2001;
Valid;
none;
ic50 = 69 nM
555.649 C26 H33 N7 O5 S CCS(=...
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 B ABOON THROMBOSIS MODEL HOMO SAPIENS SHORT HYDROGEN BOND BLOOD CLOTTING
Ref.: FACTOR VIIA INHIBITORS: CHEMICAL OPTIMIZATION, PRECLINICAL PHARMACOKINETICS, PHARMACODYNAMICS, AND EFFICACY IN AN 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 = 69 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 Kd = 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 = 69 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 Kd = 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 = 69 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 Kd = 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
Ligand no: 1; Ligand: P5B; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 P5B 1 1
2 359 0.637931 0.896104
3 3BP 0.632653 0.885714
4 7IN 0.417476 0.786667
5 3ZD 0.407407 0.857143
6 PSM 0.40367 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B7D; Ligand: C1B; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 2b7d.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SUD SUE 0.002802 0.401 2.95567
2 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0001113 0.43397 5.50459
3 3WOL VAL TYR 0.0003071 0.4172 10.6299
4 1GJC 130 0.000000000146 0.64666 45.8498
5 1RTF BEN 0.0000000001053 0.46989 46.0317
6 1FIW PBZ 0.00000000007317 0.51487 46.4567
7 1SQA UI1 0.0000000001452 0.67146 46.5306
8 1PQ7 ARG 0.00000000003558 0.55548 47.3214
9 2P8O BVA 0.0004442 0.43947 47.3282
10 1IAU ACE ILE GLU PRO ASJ 0.0000001853 0.46258 47.5771
11 5A8Y VBM 0.0000008246 0.46266 48.1651
12 1OSS BEN 0.0000000002426 0.47531 48.4305
13 1T32 OHH 0.0000000838 0.47151 48.6607
14 1ELE 0QN 0.000001304 0.47913 48.75
15 2PKA BEN 0.00000004305 0.42725 48.75
16 4NFE BEN 0.00000008448 0.42188 49.3671
17 2AIQ BEN 0.0000002628 0.42302 49.7836
18 3N7O N7O 0.00000001898 0.55409 50
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