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Coumarin, 3-amino-4-(1-pyrrolidinyl)-

E3L003283
Internal ID: BDB003283
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003283/BDB003283.sdf
Basic Properties
Compound ID
E3L003283
Internal ID
BDB003283
Molecular formula
C13H14N2O2
Molecular weight
230.267000
Exact mass
230.105528
XLogP
1.9754
TPSA
59.4700
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KUMMFXRVHNGDJZ-UHFFFAOYSA-N
SMILES
Nc1c(N2CCCC2)c2ccccc2oc1=O
Aliases
BDBM67263 (preferred) Coumarin, 3-amino-4-(1-pyrrolidinyl)- (source_name) BDBM67263 (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:BDBM67263 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67263 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID43001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(N2CCCC2)c2ccccc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003283/BDB003283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003283/BDB003283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003283/BDB003283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003283/BDB003283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003283/BDB003283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM67263 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1