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BDBM50178175

E3L047625
Internal ID: BDB047625
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047625/BDB047625.sdf
Basic Properties
Compound ID
E3L047625
Internal ID
BDB047625
Molecular formula
C17H20N4O3
Molecular weight
328.372000
Exact mass
328.153540
XLogP
2.6983
TPSA
96.2600
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 620.00000000 nM
2 activity record(s) imported
InChIKey
ALHJMMFOEMZRDZ-ZYHUDNBSSA-N
SMILES
CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1
Aliases
BDBM50178175 (preferred) (4R)-4-methyl-N-[(1R)-1-(1,3-oxazol-5-yl)propyl]-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (source_name) BDBM50178175 (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:BDBM50178175 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178175 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID127048317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](NC(=O)c1cccc2c1N[C@H](C)CC(=O)N2)c1cnco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047625/BDB047625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047625/BDB047625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047625/BDB047625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047625/BDB047625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047625/BDB047625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178175 IC50 620 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178175 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1