Receptor
PDB id Resolution Class Description Source Keywords
5TBM 1.85 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PT2385 BOUND TO HIF2A-B*:ARNT-B* COMPLE HOMO SAPIENS HIF2 INHIBITOR HIF2 LIGAND PAS-B HYPOXIA INDUCIBLE FACTOR 2 TRANSCRIPTION
Ref.: A SMALL-MOLECULE ANTAGONIST OF HIF2 ALPHA IS EFFICA PRECLINICAL MODELS OF RENAL CELL CARCINOMA. CANCER RES. V. 76 5491 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
79A A:401;
Valid;
none;
Kd = 0.049 uM
383.342 C17 H12 F3 N O4 S CS(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TBM 1.85 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PT2385 BOUND TO HIF2A-B*:ARNT-B* COMPLE HOMO SAPIENS HIF2 INHIBITOR HIF2 LIGAND PAS-B HYPOXIA INDUCIBLE FACTOR 2 TRANSCRIPTION
Ref.: A SMALL-MOLECULE ANTAGONIST OF HIF2 ALPHA IS EFFICA PRECLINICAL MODELS OF RENAL CELL CARCINOMA. CANCER RES. V. 76 5491 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3H82 Kd = 1.5 uM 020 C12 H9 F3 N2 O3 c1cc(oc1)C....
2 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
3 4GS9 Kd = 2.2 uM 0XB C12 H7 F N4 O3 c1cc(cc(c1....
4 5UFP - 86D C17 H10 F5 N O4 S c1cc(c2c(c....
5 3H7W Kd = 0.59 uM 018 C12 H9 F3 N2 O2 S c1cc(c(cc1....
6 4GHI Kd = 81 nM 0X3 C12 H6 Cl F N4 O3 c1cc(c(c2c....
7 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
8 3F1O - 2XY C11 H12 F3 N3 O3 c1cc(c(cc1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3H82 Kd = 1.5 uM 020 C12 H9 F3 N2 O3 c1cc(oc1)C....
2 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
3 4GS9 Kd = 2.2 uM 0XB C12 H7 F N4 O3 c1cc(cc(c1....
4 5UFP - 86D C17 H10 F5 N O4 S c1cc(c2c(c....
5 3H7W Kd = 0.59 uM 018 C12 H9 F3 N2 O2 S c1cc(c(cc1....
6 4GHI Kd = 81 nM 0X3 C12 H6 Cl F N4 O3 c1cc(c(c2c....
7 4XT2 Kd = 63 nM 43L C16 H13 Br2 N5 c1cc(cc(c1....
8 3F1O - 2XY C11 H12 F3 N3 O3 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5TBM Kd = 0.049 uM 79A C17 H12 F3 N O4 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 79A; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 79A 1 1
2 86D 0.75 0.94
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TBM; Ligand: 79A; 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: 5tbm.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TBM; Ligand: 79A; 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: 5tbm.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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