Receptor
PDB id Resolution Class Description Source Keywords
1KSN 2.1 Å EC: 3.4.21.6 CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH FXV673 HOMO SAPIENS HYDROLASE
Ref.: OPTIMIZATION OF THE BETA-AMINOESTER CLASS OF FACTOR XA INHIBITORS. PART 2: IDENTIFICATION OF FXV673 AS A POTENT AND SELECTIVE INHIBITOR WITH EXCELLENT IN VIVO ANTICOAGULANT ACTIVITY. BIOORG.MED.CHEM.LETT. V. 12 1671 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FXV A:401;
Valid;
none;
Ki = 0.4 nM
447.506 C25 H27 N4 O4 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VH6 1.95 Å EC: 3.4.21.6 STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA INHIBITORS: PYRROLIDIN-2-ONES WITH BIARYL P4 MOTIFS HOMO SAPIENS SERINE PROTEASE EGF-LIKE DOMAIN BLOOD COAGULATION POLYMORGLYCOPROTEIN HYDROXYLATION GAMMA-CARBOXYGLUTAMIC ACID CAZYMOGEN COMPLEX PROTEASE HYDROLASE CLEAVAGE ON PAIR OF RESIDUES
Ref.: STRUCTURE AND PROPERTY BASED DESIGN OF FACTOR XA IN PYRROLIDIN-2-ONES WITH BIARYL P4 MOTIFS. BIOORG.MED.CHEM.LETT. V. 18 23 2008
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Y82 Ki = 4 nM 930 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
2 1KSN Ki = 0.4 nM FXV C25 H27 N4 O4 C[C@H]([C@....
3 1LPK Ki = 28 nM CBB C25 H31 N5 O2 [H]/N=C(C1....
4 1EZQ Ki = 0.9 nM RPR C27 H30 N4 O3 C[C@H]([C@....
5 2WYG Ki = 2 nM 461 C20 H23 Cl F N3 O3 S2 C[C@H](c1c....
6 2VH0 Ki < 1 nM GSI C22 H25 Cl F N5 O3 S2 CN(C)Cc1nc....
7 2BOH Ki = 3 nM IIA C25 H27 Cl N4 O2 S CC(C)N1CCC....
8 2J38 Ki = 47 nM GS5 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
9 1F0R Ki = 22 nM 815 C21 H19 N5 O3 S2 c1cc2c(cc(....
10 2Y7Z Ki = 2 nM C0Z C25 H26 Cl N3 O3 S CN(C)[C@H]....
11 1NFX Ki = 3 nM RDR C22 H21 Cl N4 O4 S2 c1cc(cc2c1....
12 2VH6 Ki = 0.2 nM GSV C23 H22 Cl F N2 O5 S3 CS(=O)(=O)....
13 2Y81 Ki = 2 nM 931 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
14 1NFY Ki = 1.3 nM RTR C20 H19 Cl N4 O3 S2 c1cc(ccc1C....
15 2J4I Ki = 1 nM GSJ C23 H31 Cl N4 O6 S2 CC(C)N(CCN....
16 2UWO Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
17 2J2U Ki = 90 nM GSQ C19 H23 Cl N4 O5 S C[C@@H](C(....
18 2Y7X Ki = 1.3 nM MZA C23 H21 Cl F N3 O3 S c1cc(cc2c1....
19 4Y79 Ki = 11 nM 4O6 C19 H24 Cl N3 O5 S C[C@@H](C(....
20 1LPG Ki = 82 nM IMA C34 H36 N5 O2 C[N+](C)(C....
21 2J94 Ki = 534 nM G15 C17 H21 Cl N6 O5 S2 C[C@@H](C(....
22 2CJI Ki = 6 nM GSK C21 H24 Cl N3 O5 S C[C@@H](C(....
23 1LPZ Ki = 25 nM CMB C25 H22 Cl2 N4 O Cc1cccc2c1....
24 2Y80 Ki = 9 nM 439 C25 H26 Cl N3 O3 S CN(C)[C@@H....
25 2UWL Ki = 4 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
26 2WYJ Ki = 1 nM 898 C20 H23 Cl F N3 O3 S2 C[C@@H](c1....
27 2UWP Ki = 154 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
28 4Y76 - 4O1 C25 H32 Cl N5 O5 S C[C@@H](C(....
29 2J34 Ki = 15 nM GS6 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
30 1F0S Ki = 18 nM PR2 C19 H17 N5 O3 S2 c1cc2c(cc(....
31 1NFW Ki = 1.1 nM RRR C18 H17 Cl N4 O3 S2 c1cc(sc1C=....
32 2J95 Ki = 4 nM GSX C19 H22 Cl N3 O5 S3 C[C@@H](C(....
70% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Y82 Ki = 4 nM 930 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
2 1KSN Ki = 0.4 nM FXV C25 H27 N4 O4 C[C@H]([C@....
3 1LPK Ki = 28 nM CBB C25 H31 N5 O2 [H]/N=C(C1....
4 1EZQ Ki = 0.9 nM RPR C27 H30 N4 O3 C[C@H]([C@....
5 2WYG Ki = 2 nM 461 C20 H23 Cl F N3 O3 S2 C[C@H](c1c....
6 2VH0 Ki < 1 nM GSI C22 H25 Cl F N5 O3 S2 CN(C)Cc1nc....
7 2BOH Ki = 3 nM IIA C25 H27 Cl N4 O2 S CC(C)N1CCC....
8 2J38 Ki = 47 nM GS5 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
9 1F0R Ki = 22 nM 815 C21 H19 N5 O3 S2 c1cc2c(cc(....
10 2Y7Z Ki = 2 nM C0Z C25 H26 Cl N3 O3 S CN(C)[C@H]....
11 1NFX Ki = 3 nM RDR C22 H21 Cl N4 O4 S2 c1cc(cc2c1....
12 2VH6 Ki = 0.2 nM GSV C23 H22 Cl F N2 O5 S3 CS(=O)(=O)....
13 2Y81 Ki = 2 nM 931 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
14 1NFY Ki = 1.3 nM RTR C20 H19 Cl N4 O3 S2 c1cc(ccc1C....
15 2J4I Ki = 1 nM GSJ C23 H31 Cl N4 O6 S2 CC(C)N(CCN....
16 2UWO Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
17 2J2U Ki = 90 nM GSQ C19 H23 Cl N4 O5 S C[C@@H](C(....
18 2Y7X Ki = 1.3 nM MZA C23 H21 Cl F N3 O3 S c1cc(cc2c1....
19 4Y79 Ki = 11 nM 4O6 C19 H24 Cl N3 O5 S C[C@@H](C(....
20 1LPG Ki = 82 nM IMA C34 H36 N5 O2 C[N+](C)(C....
21 2J94 Ki = 534 nM G15 C17 H21 Cl N6 O5 S2 C[C@@H](C(....
22 2CJI Ki = 6 nM GSK C21 H24 Cl N3 O5 S C[C@@H](C(....
23 1LPZ Ki = 25 nM CMB C25 H22 Cl2 N4 O Cc1cccc2c1....
24 2Y80 Ki = 9 nM 439 C25 H26 Cl N3 O3 S CN(C)[C@@H....
25 2UWL Ki = 4 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
26 2WYJ Ki = 1 nM 898 C20 H23 Cl F N3 O3 S2 C[C@@H](c1....
27 2UWP Ki = 154 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
28 4Y76 - 4O1 C25 H32 Cl N5 O5 S C[C@@H](C(....
29 2J34 Ki = 15 nM GS6 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
30 1F0S Ki = 18 nM PR2 C19 H17 N5 O3 S2 c1cc2c(cc(....
31 1NFW Ki = 1.1 nM RRR C18 H17 Cl N4 O3 S2 c1cc(sc1C=....
32 2J95 Ki = 4 nM GSX C19 H22 Cl N3 O5 S3 C[C@@H](C(....
33 3K9X ic50 = 4 nM MBM C28 H32 N6 O4 Cc1cc2cc(c....
34 1G2L Ki = 57 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
35 3SW2 Ki = 4.71 nM FI1 C28 H29 Cl N4 O5 S c1cc(cc2c1....
36 1XKB Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
37 1XKA Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
38 4BTU ic50 = 0.5 nM 6XS C24 H28 Cl2 F N5 O5 S2 CN1CCN(CC1....
39 4BTI ic50 = 0.2 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
40 3HPT Ki = 6.5 nM YET C23 H28 N6 O3 Cc1cc2cc(c....
41 3ENS ic50 = 8.9 nM ENS C25 H29 Cl N6 O4 COC(=O)C(=....
42 1WU1 ic50 = 18 nM D91 C26 H27 Cl N6 O3 S CC(C)C[C@@....
43 4A7I Ki = 0.002 uM A7I C15 H24 Cl N3 O3 S2 CC(C)N1CCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Y82 Ki = 4 nM 930 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
2 1KSN Ki = 0.4 nM FXV C25 H27 N4 O4 C[C@H]([C@....
3 1LPK Ki = 28 nM CBB C25 H31 N5 O2 [H]/N=C(C1....
4 1EZQ Ki = 0.9 nM RPR C27 H30 N4 O3 C[C@H]([C@....
5 2WYG Ki = 2 nM 461 C20 H23 Cl F N3 O3 S2 C[C@H](c1c....
6 2VH0 Ki < 1 nM GSI C22 H25 Cl F N5 O3 S2 CN(C)Cc1nc....
7 1NFU Ki = 18 nM RRP C20 H19 Cl N4 O3 S2 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FXV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FXV 1 1
2 RPR 0.557895 0.655738
Similar Ligands (3D)
Ligand no: 1; Ligand: FXV; 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 : 2VH6; Ligand: GSV; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 2vh6.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2PKA BEN 46.25
2 2PKA BEN 46.25
3 2PKA BEN 46.25
4 2PKA BEN 46.25
5 6B74 BEN 46.9136
6 1RTF BEN 47.619
7 2AIQ BEN 48.0519
8 1SQA UI1 48.1633
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