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BDBM150082

E3L006690
Internal ID: BDB006690
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006690/BDB006690.sdf
Basic Properties
Compound ID
E3L006690
Internal ID
BDB006690
Molecular formula
C22H22ClN5O3
Molecular weight
439.903000
Exact mass
439.141117
XLogP
3.1315
TPSA
80.4400
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4600.00000000 nM
1 activity record(s) imported
InChIKey
BIQYOSNHGNQSTQ-UHFFFAOYSA-N
SMILES
Cc1nn(C(=O)N(C)C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150082 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-N,N,3-trimethyl-6-oxo-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxamide (source_name) BDBM150082 (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:BDBM150082 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150082 Open - 10.7270/Q2NK3CRX
PubChem CID91826343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)N(C)C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006690/BDB006690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006690/BDB006690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006690/BDB006690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006690/BDB006690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006690/BDB006690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150082 IC50 4600 nM Low DOI: 10.7270/Q2NK3CRX 1