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BDBM50623485

E3L063657
Internal ID: BDB063657
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063657/BDB063657.sdf
Basic Properties
Compound ID
E3L063657
Internal ID
BDB063657
Molecular formula
C16H18N2O
Molecular weight
254.333000
Exact mass
254.141913
XLogP
3.4814
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 43350.00000000 nM
1 activity record(s) imported
InChIKey
FRCOUOQCUILHQF-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2
Aliases
BDBM50623485 (preferred) 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one (source_name) BDBM50623485 (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:BDBM50623485 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623485 Open - 10.1016/j.ejmech.2023.115139 PMID: 36736153
PubChem CID162394695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063657/BDB063657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063657/BDB063657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063657/BDB063657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063657/BDB063657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063657/BDB063657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50623485 Kd 43350 nM Low DOI: 10.1016/j.ejmech.2023.115139
PMID: 36736153 		1