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BDBM150011

E3L006624
Internal ID: BDB006624
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006624/BDB006624.sdf
Basic Properties
Compound ID
E3L006624
Internal ID
BDB006624
Molecular formula
C28H27ClN8O3
Molecular weight
559.030000
Exact mass
558.189464
XLogP
4.8656
TPSA
112.5600
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
WQBRHFBWJUCVRR-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)c(OC)n1
Aliases
BDBM150011 (preferred) 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo-[4,3-a]pyridin-6-yl)-3-isopropyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150011 (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:BDBM150011 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150011 Open - 10.7270/Q2NK3CRX
PubChem CID86292386 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(c2cc(C)c4nnc(C)n4c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006624/BDB006624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006624/BDB006624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006624/BDB006624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006624/BDB006624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006624/BDB006624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150011 IC50 2800 nM Low DOI: 10.7270/Q2NK3CRX 1