Receptor
PDB id Resolution Class Description Source Keywords
3F7I 1.9 Å NON-ENZYME: CELL_CYCLE STRUCTURE OF AN ML-IAP/XIAP CHIMERA BOUND TO A PEPTIDOMIMETI HOMO SAPIENS ZINC BINDING PEPTIDE COMPLEX APOPTOSIS INHIBITION PEPTIDOSMALL MOLECULE DRUG DESIGN APOPTOSIS METAL-BINDING NUCLZINC-FINGER
Ref.: ORALLY BIOAVAILABLE ANTAGONISTS OF INHIBITOR OF APO PROTEINS BASED ON AN AZABICYCLOOCTANE SCAFFOLD J.MED.CHEM. V. 52 1723 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTB B:173;
Invalid;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
EDO B:174;
B:175;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
G13 A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
478.626 C28 H38 N4 O3 C[C@@...
LI B:1002;
Part of Protein;
none;
submit data
6.941 Li [Li+]
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TW6 1.71 Å NON-ENZYME: CELL_CYCLE STRUCTURE OF AN ML-IAP/XIAP CHIMERA BOUND TO A 9MER PEPTIDE FROM SMAC HOMO SAPIENS ZINC BINDING PEPTIDE COMPLEX APOPTOSIS INHIBITION INHIBITAPOPTOSIS COMPLEX
Ref.: ENGINEERING ML-IAP TO PRODUCE AN EXTRAORDINARILY PO CASPASE 9 INHIBITOR: IMPLICATIONS FOR SMAC-DEPENDEN ANTI-APOPTOTIC ACTIVITY OF ML-IAP BIOCHEM.J. V. 385 11 2005
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
2 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
3 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
4 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
5 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
6 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
7 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 1OXN Ki = 2.1 uM ALA GLU ALA VAL PRO TRP LYS SER GLU n/a n/a
2 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
3 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
4 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
5 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
6 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
7 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
8 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
9 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
10 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
11 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
50% Homology Family (36)
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 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
12 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
13 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
14 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
15 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
16 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
17 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
18 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
19 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
20 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
21 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
22 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
23 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
24 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
25 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
26 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
27 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
28 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
29 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
30 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
31 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
32 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
33 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
34 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
35 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
36 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G13; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 G13 1 1
2 419 0.591398 1
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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