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BDBM50178162

E3L047619
Internal ID: BDB047619
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047619/BDB047619.sdf
Basic Properties
Compound ID
E3L047619
Internal ID
BDB047619
Molecular formula
C18H18N4O
Molecular weight
306.369000
Exact mass
306.148061
XLogP
3.3829
TPSA
58.9500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 240.00000000 nM
2 activity record(s) imported
InChIKey
ZRMBMFKNJXZVOF-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2N1
Aliases
BDBM50178162 (preferred) (4R)-4-methyl-6-(1-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (source_name) BDBM50178162 (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:BDBM50178162 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178162 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID121278155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047619/BDB047619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047619/BDB047619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047619/BDB047619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047619/BDB047619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047619/BDB047619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178162 IC50 240 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178162 EC50 8100 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1