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BDBM318862

E3L014123
Internal ID: BDB014123
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014123/BDB014123.sdf
Basic Properties
Compound ID
E3L014123
Internal ID
BDB014123
Molecular formula
C25H22ClN9O
Molecular weight
499.966000
Exact mass
499.163584
XLogP
3.9409
TPSA
99.0300
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
MLMDKPAWBXFXNA-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)nn(-c4ccnn4C)c3C2c2ccc(Cl)cc2)nn2c(C)nnc12
Aliases
BDBM318862 (preferred) 6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(1-methyl-1H-pyrazol-5-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM318862 (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:BDBM318862 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318862 Open - 10.7270/Q28S4S02
PubChem CID86293373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C4CC4)nn(-c4ccnn4C)c3C2c2ccc(Cl)cc2)nn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014123/BDB014123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014123/BDB014123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014123/BDB014123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014123/BDB014123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014123/BDB014123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318862 IC50 >37000 nM Low DOI: 10.7270/Q28S4S02 1