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BDBM150057

E3L006670
Internal ID: BDB006670
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006670/BDB006670.sdf
Basic Properties
Compound ID
E3L006670
Internal ID
BDB006670
Molecular formula
C26H23ClN8O
Molecular weight
498.978000
Exact mass
498.168335
XLogP
4.5459
TPSA
86.1400
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
FFMRDJNJHCWRIX-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(c(C4CC4)nn3-c3ccnn3C)C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM150057 (preferred) 4-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(1-methyl-1H-pyrazol-5-yl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150057 (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:BDBM150057 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150057 Open - 10.7270/Q2NK3CRX
PubChem CID86292779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(c(C4CC4)nn3-c3ccnn3C)C2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006670/BDB006670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006670/BDB006670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006670/BDB006670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006670/BDB006670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006670/BDB006670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150057 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1