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BDBM150133

E3L006737
Internal ID: BDB006737
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006737/BDB006737.sdf
Basic Properties
Compound ID
E3L006737
Internal ID
BDB006737
Molecular formula
C23H21ClN6O2
Molecular weight
448.914000
Exact mass
448.141452
XLogP
3.7730
TPSA
88.5500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 1400.00000000 nM
2 activity record(s) imported
InChIKey
OQBRSKHYDQIBJE-HXUWFJFHSA-N
SMILES
Cc1cc(N2C(=O)c3c(c(CO)nn3C3CC3)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM150133 (preferred) (R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(hydroxymethyl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150133 (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:BDBM150133 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150133 Open - 10.7270/Q2NK3CRX; 10.1021/acs.jmedchem.6b01761 PMID: 28195723
PubChem CID91826394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(c(CO)nn3C3CC3)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006737/BDB006737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006737/BDB006737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006737/BDB006737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006737/BDB006737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006737/BDB006737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150133 IC50 14000 nM Low DOI: 10.7270/Q2NK3CRX 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150133 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.6b01761
PMID: 28195723 		1