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BDBM50178164

E3L047621
Internal ID: BDB047621
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047621/BDB047621.sdf
Basic Properties
Compound ID
E3L047621
Internal ID
BDB047621
Molecular formula
C21H22N4O
Molecular weight
346.434000
Exact mass
346.179361
XLogP
4.3020
TPSA
58.9500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 160.00000000 nM
3 activity record(s) imported
InChIKey
BOYFTCVHQXVDDZ-GICMACPYSA-N
SMILES
CC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
Aliases
BDBM50178164 (preferred) (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (source_name) BDBM50178164 (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:BDBM50178164 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178164 Open - 10.7270/Q2GM89FR; 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID121277864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047621/BDB047621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047621/BDB047621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047621/BDB047621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047621/BDB047621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047621/BDB047621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178164 IC50 160 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178164 IC50 336 nM Moderate DOI: 10.7270/Q2GM89FR 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178164 EC50 3400 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1