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BDBM83955

E3L003692
Internal ID: BDB003692
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003692/BDB003692.sdf
Basic Properties
Compound ID
E3L003692
Internal ID
BDB003692
Molecular formula
C20H22BrN5O4
Molecular weight
476.331000
Exact mass
475.085516
XLogP
4.2003
TPSA
122.5100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 12100.00000000 nM
2 activity record(s) imported
InChIKey
MQHUFUXBAXMQAM-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(CN(C)C)n(C)c2c(O)c(N=NC(N)=O)c3ccc(Br)cc3c12
Aliases
BDBM83955 (preferred) Ethyl (5E)-8-bromo-5-[(carbamoylamino)imino]-2-[(dimethylamino)methyl]-3-methyl-4-oxo-3H,4H,5H-benzo[E]indole-1-carboxylate (source_name) BDBM83955 (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:BDBM83955 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83955 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID135829865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(CN(C)C)n(C)c2c(O)c(N=NC(N)=O)c3ccc(Br)cc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003692/BDB003692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003692/BDB003692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003692/BDB003692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003692/BDB003692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003692/BDB003692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83955 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83955 IC50 12100 nM Low DOI: 10.7270/Q2JS9NZB 1