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BDBM71262

E3L003384
Internal ID: BDB003384
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003384/BDB003384.sdf
Basic Properties
Compound ID
E3L003384
Internal ID
BDB003384
Molecular formula
C26H24N4O8
Molecular weight
520.498000
Exact mass
520.159414
XLogP
2.4063
TPSA
186.1800
HBA / HBD
12 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 3390.00000000 nM
2 activity record(s) imported
InChIKey
HKZHTIOXLTVSKR-UHFFFAOYSA-N
SMILES
COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
Aliases
BDBM71262 (preferred) Methyl 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-2-pyridinecarboxylate (source_name) BDBM71262 (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:BDBM71262 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71262 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID18834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003384/BDB003384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003384/BDB003384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003384/BDB003384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003384/BDB003384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003384/BDB003384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71262 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71262 IC50 3390 nM Low DOI: 10.7270/Q2JS9NZB 1