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BDBM83905

E3L003643
Internal ID: BDB003643
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003643/BDB003643.sdf
Basic Properties
Compound ID
E3L003643
Internal ID
BDB003643
Molecular formula
C28H25N5O2
Molecular weight
463.541000
Exact mass
463.200825
XLogP
4.6726
TPSA
102.2300
HBA / HBD
2 / 4
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 19300.00000000 nM
2 activity record(s) imported
InChIKey
IEDDUUCBRAGPHC-UHFFFAOYSA-N
SMILES
Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2cccc3ccccc23)c2ccccc12
Aliases
BDBM83905 (preferred) 5-Methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[1-(1-naphthalenylmethyl)-3-indolyl]methyl]-1,2-dihydropyrazol-3-one (source_name) BDBM83905 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83905 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83905 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4240836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2cccc3ccccc23)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003643/BDB003643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003643/BDB003643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003643/BDB003643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003643/BDB003643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003643/BDB003643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83905 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83905 IC50 19300 nM Low DOI: 10.7270/Q2JS9NZB 1