< Back to small molecule database

4-Diallylaminomethyl-3-hydroxy-benzo[c]chromen-6-one

E3L003282
Internal ID: BDB003282
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003282/BDB003282.sdf
Basic Properties
Compound ID
E3L003282
Internal ID
BDB003282
Molecular formula
C20H19NO3
Molecular weight
321.376000
Exact mass
321.136493
XLogP
3.8258
TPSA
53.6800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 60300.00000000 nM
2 activity record(s) imported
InChIKey
MHMJKBVYSKCGGB-UHFFFAOYSA-N
SMILES
C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12
Aliases
BDBM67171 (preferred) 4-Diallylaminomethyl-3-hydroxy-benzo[c]chromen-6-one (source_name) BDBM67171 (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:BDBM67171 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67171 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5398511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003282/BDB003282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003282/BDB003282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003282/BDB003282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003282/BDB003282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003282/BDB003282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM67171 IC50 60300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM67171 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1