< Back to small molecule database

BDBM150131

E3L006735
Internal ID: BDB006735
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006735/BDB006735.sdf
Basic Properties
Compound ID
E3L006735
Internal ID
BDB006735
Molecular formula
C23H21ClN6O
Molecular weight
432.915000
Exact mass
432.146537
XLogP
4.3602
TPSA
68.3200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
VLVRBRZAFGCGJV-HXUWFJFHSA-N
SMILES
Cc1cc(N2C(=O)c3c(c(C4CC4)nn3C)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM150131 (preferred) (R)-4-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]-triazolo[4,3-a]pyridin-6-yl)-1-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150131 (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:BDBM150131 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150131 Open - 10.7270/Q2NK3CRX
PubChem CID91826392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(c(C4CC4)nn3C)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006735/BDB006735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006735/BDB006735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006735/BDB006735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006735/BDB006735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006735/BDB006735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150131 IC50 5100 nM Low DOI: 10.7270/Q2NK3CRX 1