Receptor
PDB id Resolution Class Description Source Keywords
2EC9 2 Å EC: 3.4.21.21 CRYSTAL STRUCTURE ANALYSIS OF HUMAN FACTOR VIIA , SOULUBLE T FACTOR COMPLEXED WITH BCX-3607 HOMO SAPIENS PROTEIN-COFACTOR COMPLEX FVIIA AND SOULUBLE TISSUE FACTOR INHIBITOR BLOOD CLOTTING
Ref.: PROBING THE S2 SITE OF FACTOR VIIA TO GENERATE POTE SELECTIVE INHIBITORS: THE STRUCTURE OF BCX-3607 IN WITH TISSUE FACTOR-FACTOR VIIA. ACTA CRYSTALLOGR.,SECT.D V. 63 689 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
24X H:999;
 Valid;
 none;
 ic50 = 0.0043 uM
471.551 C27 H29 N5 O3 [H]/N...
ASO L:1052;
 Invalid;
 none;
 submit data
164.156 C6 H12 O5 C1[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
2EC9 2 Å EC: 3.4.21.21 CRYSTAL STRUCTURE ANALYSIS OF HUMAN FACTOR VIIA , SOULUBLE T FACTOR COMPLEXED WITH BCX-3607 HOMO SAPIENS PROTEIN-COFACTOR COMPLEX FVIIA AND SOULUBLE TISSUE FACTOR INHIBITOR BLOOD CLOTTING
Ref.: PROBING THE S2 SITE OF FACTOR VIIA TO GENERATE POTE SELECTIVE INHIBITORS: THE STRUCTURE OF BCX-3607 IN WITH TISSUE FACTOR-FACTOR VIIA. ACTA CRYSTALLOGR.,SECT.D V. 63 689 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2EC9 ic50 = 0.0043 uM 24X C27 H29 N5 O3 [H]/N=C(/c....
2 2C4F ic50 = 20 nM GIL C30 H35 F2 N5 O5 [H]/N=C(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2EC9 ic50 = 0.0043 uM 24X C27 H29 N5 O3 [H]/N=C(/c....
2 2C4F ic50 = 20 nM GIL C30 H35 F2 N5 O5 [H]/N=C(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2EC9 ic50 = 0.0043 uM 24X C27 H29 N5 O3 [H]/N=C(/c....
2 2C4F ic50 = 20 nM GIL C30 H35 F2 N5 O5 [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 24X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 24X 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 24X; Similar ligands found: 3
No: Ligand Similarity coefficient
1 ONO 0.9182
2 1NJ 0.9160
3 1NK 0.8991
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EC9; Ligand: 24X; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2ec9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1FIW PBZ 46.4567
2 1SQA UI1 46.5306
3 1PQ7 ARG 47.3214
4 1OSS BEN 48.4305
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