Receptor
PDB id Resolution Class Description Source Keywords
3F7H 1.8 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
419 A:1;
B:1;
 Valid;
Valid;
 none;
none;
 submit data
518.69 C31 H42 N4 O3 C[C@@...
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)...
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 29 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 214 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 3.5 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.7 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 (2D)
Ligand no: 1; Ligand: 419; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 419 1 1
2 G13 0.591398 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 419; Similar ligands found: 1
No: Ligand Similarity coefficient
1 389 0.8990
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback