Receptor
PDB id Resolution Class Description Source Keywords
2PJ7 1.77 Å EC: 3.4.17.2 CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-AMINOMETHYL-PHENYL)-3-[((R)-1- B ENZENESULFONYLAMINO-2-METHYL-PROPYL)-HYDROXY-PHOSPHINOYL]-PR OPIONIC ACID COMPLEX SUS SCROFA CARBOXYPEPTIDASE B EXOPEPTIDASE PHOSPHINATE BASED INHIBITOR HYDROLASE
Ref.: STRUCTURES OF POTENT SELECTIVE PEPTIDE MIMETICS BOUND TO CARBOXYPEPTIDASE B. ACTA CRYSTALLOGR.,SECT.D V. 64 149 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
235 A:401;
B:501;
C:601;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 17 nM
454.477 C20 H27 N2 O6 P S CC(C)...
ZN A:400;
B:500;
C:600;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UIB 1.94 Å EC: 3.4.17.2 CRYSTAL STRUCTURE OF 3P IN COMPLEX WITH TAFCPB SUS SCROFA HYDROLASE TAFI THROMBOSIS FIBRINOLYSIS DRUG DISCOVERY
Ref.: NOVEL SMALL MOLECULE INHIBITORS OF ACTIVATED THROMB ACTIVATABLE FIBRINOLYSIS INHIBITOR (TAFIA) FROM NAT PRODUCT ANABAENOPEPTIN. J.MED.CHEM. V. 58 4839 2015
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
2 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
3 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
4 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
5 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
6 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
7 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
8 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
9 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
10 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
11 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
12 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
13 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
14 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
15 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
16 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
17 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
18 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
19 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
20 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
21 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
22 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
23 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
24 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
25 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
26 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
27 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
29 3CPA - GLY TYR n/a n/a
30 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
31 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
32 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
33 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
34 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
35 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
36 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
37 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
38 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
39 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
40 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
41 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
42 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
43 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
44 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
45 2PCU - PHE ASN ARG PRO VAL n/a n/a
46 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 235; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 235 1 1
2 17A 0.807692 0.983871
3 059 0.670732 0.904762
4 528 0.647059 0.876923
5 281 0.604396 0.835616
6 864 0.593023 0.707692
7 983 0.555556 0.828571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UIB; Ligand: GWX; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 4uib.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D2R 56W 0.000002228 0.47779 1.9544
2 4A38 BZS 0.0000001805 0.42634 15.9609
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