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BDBM50178221

E3L047646
Internal ID: BDB047646
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047646/BDB047646.sdf
Basic Properties
Compound ID
E3L047646
Internal ID
BDB047646
Molecular formula
C19H17N5O
Molecular weight
331.379000
Exact mass
331.143310
XLogP
3.2546
TPSA
82.7400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 250.00000000 nM
2 activity record(s) imported
InChIKey
BVGBDKUISALXAL-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C#N)nn4C)c2N1
Aliases
BDBM50178221 (preferred) BDBM50178221 (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:BDBM50178221 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178221 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
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(C#N)nn4C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047646/BDB047646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047646/BDB047646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047646/BDB047646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047646/BDB047646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047646/BDB047646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178221 IC50 250 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178221 EC50 7000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1