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BDBM70900

E3L003368
Internal ID: BDB003368
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003368/BDB003368.sdf
Basic Properties
Compound ID
E3L003368
Internal ID
BDB003368
Molecular formula
C19H17ClN4O3
Molecular weight
384.823000
Exact mass
384.098918
XLogP
3.4298
TPSA
110.4400
HBA / HBD
3 / 4
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 17400.00000000 nM
2 activity record(s) imported
InChIKey
CWEPOMLISBITJJ-UHFFFAOYSA-N
SMILES
Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)[nH][nH]c1=O
Aliases
BDBM70900 (preferred) 4-[[5-(3-Chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (source_name) BDBM70900 (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:BDBM70900 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70900 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2929992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)[nH][nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003368/BDB003368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003368/BDB003368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003368/BDB003368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003368/BDB003368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003368/BDB003368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70900 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70900 IC50 17400 nM Low DOI: 10.7270/Q2JS9NZB 1