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BDBM150006

E3L006619
Internal ID: BDB006619
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006619/BDB006619.sdf
Basic Properties
Compound ID
E3L006619
Internal ID
BDB006619
Molecular formula
C29H27ClN6O4
Molecular weight
559.026000
Exact mass
558.178231
XLogP
5.9641
TPSA
108.4000
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
BNWMHKNZCUUJMF-RUZDIDTESA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)c4onc(C)c4c2)C3=O)c(OC)n1
Aliases
BDBM150006 (preferred) (4R)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,7-dimethyl-1,2-benzoxazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM150006 (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:BDBM150006 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150006 Open - 10.7270/Q2NK3CRX
PubChem CID86292186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)c4onc(C)c4c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006619/BDB006619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006619/BDB006619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006619/BDB006619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006619/BDB006619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006619/BDB006619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150006 IC50 1700 nM Low DOI: 10.7270/Q2NK3CRX 1