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BDBM380643

E3L016801
Internal ID: BDB016801
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016801/BDB016801.sdf
Basic Properties
Compound ID
E3L016801
Internal ID
BDB016801
Molecular formula
C25H24ClN5O2S
Molecular weight
494.020000
Exact mass
493.133924
XLogP
5.3062
TPSA
73.0200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
OVLDCYAZEIXCEQ-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)s1
Aliases
BDBM380643 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-isopropyl-2-(2-methylthiazol-5-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380643 (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:BDBM380643 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380643 Open - 10.7270/Q2TM7DFQ
PubChem CID86567567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016801/BDB016801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016801/BDB016801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016801/BDB016801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016801/BDB016801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016801/BDB016801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380643 IC50 800 nM Moderate DOI: 10.7270/Q2TM7DFQ 1