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BDBM149998

E3L006612
Internal ID: BDB006612
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006612/BDB006612.sdf
Basic Properties
Compound ID
E3L006612
Internal ID
BDB006612
Molecular formula
C28H25ClN6O4
Molecular weight
544.999000
Exact mass
544.162581
XLogP
5.6557
TPSA
108.4000
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
XLMQZASMJFSBJQ-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4onc(C)c4c2)C3=O)c(OC)n1
Aliases
BDBM149998 (preferred) 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-isopropyl-5-(3-methylbenzo-[d]isoxazol-5-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one (source_name) BDBM149998 (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:BDBM149998 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149998 Open - 10.7270/Q2NK3CRX
PubChem CID86291795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4onc(C)c4c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006612/BDB006612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006612/BDB006612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006612/BDB006612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006612/BDB006612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006612/BDB006612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149998 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1