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BDBM480533

E3L020473
Internal ID: BDB020473
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020473/BDB020473.sdf
Basic Properties
Compound ID
E3L020473
Internal ID
BDB020473
Molecular formula
C21H20N8O
Molecular weight
400.446000
Exact mass
400.176007
XLogP
2.6888
TPSA
105.4800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 3027.00000000 nM
1 activity record(s) imported
InChIKey
PALFPOYEXFLDDW-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(-c3cccc4cc(-c5nn[nH]n5)ncc34)nc(C3CC3)n21
Aliases
BDBM480533 (preferred) 3-cyclopropyl-5,7-dimethyl-1-[3-(2H-tetrazol-5-yl)isoquinolin-8-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (source_name) BDBM480533 (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:BDBM480533 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480533 Open - 10.7270/Q2H41VJJ
PubChem CID139558290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(-c3cccc4cc(-c5nn[nH]n5)ncc34)nc(C3CC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020473/BDB020473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020473/BDB020473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020473/BDB020473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020473/BDB020473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020473/BDB020473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480533 IC50 3027 nM Low DOI: 10.7270/Q2H41VJJ 1