Receptor
PDB id Resolution Class Description Source Keywords
4HY4 1.25 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO T3170284 HOMO SAPIENS IAP FAMILY BIR REPEATS CARD DOMAIN RING-TYPE ZINC FINGERLIGASE INHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF POTENT INHIBITOR OF APOPTOS PROTEINS ANTAGONISTS BEARING AN OCTAHYDROPYRROLO[1,2-A]PYRAZINE SCAFFOLD AS A NOVEL MIMETIC. J.MED.CHEM. V. 56 1228 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:401;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
1BG A:402;
B:402;
Valid;
Valid;
none;
none;
ic50 = 2.1 nM
523.71 C30 H45 N5 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MTI 2.15 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO T3258042 HOMO SAPIENS RING-TYPE ZINC FINGER LIGASE APOPTOSIS INHIBITOR
Ref.: DESIGN, SYNTHESIS, AND BIOLOGICAL ACTIVITIES OF NOV HEXAHYDROPYRAZINO[1,2-A]INDOLE DERIVATIVES AS POTEN INHIBITORS OF APOPTOSIS (IAP) PROTEINS ANTAGONISTS IMPROVED MEMBRANE PERMEABILITY ACROSS MDR1 EXPRESSI BIOORG.MED.CHEM. V. 21 7938
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
5 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
6 4LGU ic50 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
5 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
6 4LGU ic50 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
7 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
8 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
9 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
10 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
5 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
6 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
7 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
8 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
9 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
10 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
11 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1BG; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 1BG 1 1
2 1YH 0.678899 0.904762
3 2DX 0.563025 0.863636
4 1Y0 0.457364 0.875
5 1AQ 0.407143 0.780822
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MTI; Ligand: 2DX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4mti.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MTI; Ligand: 2DX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4mti.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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