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BDBM83934

E3L003672
Internal ID: BDB003672
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003672/BDB003672.sdf
Basic Properties
Compound ID
E3L003672
Internal ID
BDB003672
Molecular formula
C26H26BrNO7
Molecular weight
544.398000
Exact mass
543.089264
XLogP
3.7015
TPSA
99.2100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 31700.00000000 nM
2 activity record(s) imported
InChIKey
VVAKFTBHHOBQGF-UHFFFAOYSA-N
SMILES
COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
Aliases
BDBM83934 (preferred) O4-[5-bromanyl-2-(cyclopropylmethyl)-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM83934 (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:BDBM83934 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83934 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003672/BDB003672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003672/BDB003672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003672/BDB003672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003672/BDB003672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003672/BDB003672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83934 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83934 IC50 31700 nM Low DOI: 10.7270/Q2JS9NZB 1