Receptor
PDB id Resolution Class Description Source Keywords
4WVU 2.02 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND HOMO SAPIENS IAP XIAP-BIR2 APOPTOSIS
Ref.: THE DISCOVERY OF MACROCYCLIC XIAP ANTAGONISTS FROM DNA-PROGRAMMED CHEMISTRY LIBRARY, AND THEIR OPTIMIZ GIVE LEAD COMPOUNDS WITH IN VIVO ANTITUMOR ACTIVITY J.MED.CHEM. V. 58 2855 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:303;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:301;
Invalid;
none;
submit data
65.409 Zn [Zn+2...
MAA VAL 3V8 PHE HOX B:1;
Valid;
none;
ic50 = 1.97 uM
729.839 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WVS 2.09 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH (S)-3-( METHOXYPHENYL)-2-((S)-2-((S)-1-((S)-2-((S)-2-(METHYLAMINO) P ROPANAMIDO)PENT-4-YNOYL)PYRROLIDINE-2-CARBOXAMIDO)-3- PH ENYLPROPANAMIDO)PROPANOIC ACID HOMO SAPIENS IAP XIAP-BIR2 APOPTOSIS
Ref.: THE DISCOVERY OF MACROCYCLIC XIAP ANTAGONISTS FROM DNA-PROGRAMMED CHEMISTRY LIBRARY, AND THEIR OPTIMIZ GIVE LEAD COMPOUNDS WITH IN VIVO ANTITUMOR ACTIVITY J.MED.CHEM. V. 58 2855 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
2 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
3 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4KJU ic50 = 0.006 uM 1RH C32 H33 N5 O4 C[C@@H](C(....
2 4KJV ic50 = 0.018 uM 1RK C30 H33 N3 O7 C[C@@H](C(....
3 4J48 Ki = 2.41 uM ALA MET ARG VAL n/a n/a
4 4J45 Ki = 1.7 uM ALA THR ALA ALA n/a n/a
5 4J46 Ki = 5.24 uM ALA VAL PRO ILE n/a n/a
6 4J47 Ki = 12.02 uM SER VAL PRO ILE n/a n/a
7 4J44 Ki = 1.87 uM ALA ILE ALA VAL n/a n/a
8 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
9 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
10 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4KJU ic50 = 0.006 uM 1RH C32 H33 N5 O4 C[C@@H](C(....
2 4KJV ic50 = 0.018 uM 1RK C30 H33 N3 O7 C[C@@H](C(....
3 4J48 Ki = 2.41 uM ALA MET ARG VAL n/a n/a
4 4J45 Ki = 1.7 uM ALA THR ALA ALA n/a n/a
5 4J46 Ki = 5.24 uM ALA VAL PRO ILE n/a n/a
6 4J47 Ki = 12.02 uM SER VAL PRO ILE n/a n/a
7 4J44 Ki = 1.87 uM ALA ILE ALA VAL n/a n/a
8 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
9 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
10 4LGU ic50 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
12 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
13 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
14 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
15 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
16 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
17 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
18 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
19 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
20 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
21 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
22 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
23 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
24 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
25 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
26 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
27 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
28 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAA VAL 3V8 PHE HOX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MAA VAL 3V8 PHE HOX 1 1
2 MAA PHE PRO PHE PHE 3V7 0.428571 0.849315
Similar Binding Sites (Proteins are less than 50% similar to leader)
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