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BDBM50178220

E3L047645
Internal ID: BDB047645
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047645/BDB047645.sdf
Basic Properties
Compound ID
E3L047645
Internal ID
BDB047645
Molecular formula
C21H22N4O
Molecular weight
346.434000
Exact mass
346.179361
XLogP
4.2603
TPSA
58.9500
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 33.00000000 nM
3 activity record(s) imported
InChIKey
RUOHSEWJRWMCPQ-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1
Aliases
BDBM50178220 (preferred) (4r)-6-(3-Cyclopropyl-1-Methyl-1h-Indazol-5-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One (source_name) BDBM50178220 (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:BDBM50178220 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178220 Open - 10.7270/Q2GM89FR; 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID121271781 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(c3)c(C3CC3)nn4C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047645/BDB047645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047645/BDB047645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047645/BDB047645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047645/BDB047645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047645/BDB047645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178220 IC50 33 nM High DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178220 IC50 49 nM High DOI: 10.7270/Q2GM89FR 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178220 EC50 3000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1