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Coumarin, 3-amino-4-anilino-

E3L051912
Internal ID: BDB051912
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051912/BDB051912.sdf
Basic Properties
Compound ID
E3L051912
Internal ID
BDB051912
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
3.1188
TPSA
68.2600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ULHWIGAMNYDVGS-UHFFFAOYSA-N
SMILES
Nc1c(Nc2ccccc2)c2ccccc2oc1=O
Aliases
BDBM50311457 (preferred) Coumarin, 3-amino-4-anilino- (source_name) BDBM50311457 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311457 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311457 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID43000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(Nc2ccccc2)c2ccccc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051912/BDB051912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051912/BDB051912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051912/BDB051912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051912/BDB051912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051912/BDB051912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311457 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1