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BDBM787207

E3L042834
Internal ID: BDB042834
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB042834/BDB042834.sdf
Basic Properties
Compound ID
E3L042834
Internal ID
BDB042834
Molecular formula
C24H25N7O
Molecular weight
427.512000
Exact mass
427.212058
XLogP
4.2729
TPSA
99.6900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
EC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
PBJDNLATAKMOCT-BUSXIPJBSA-N
SMILES
CC(=O)N1CC(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccnc3)n2)CC[C@@H]1C
Aliases
BDBM787207 (preferred) 1-[(2S)-5-[4-(1H-indazol-5-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (source_name) BDBM787207 (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:BDBM787207 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787207 Open - 10.7270/Q2RJ4Q8R
PubChem CID178185505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccnc3)n2)CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042834/BDB042834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042834/BDB042834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042834/BDB042834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042834/BDB042834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042834/BDB042834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM787207 EC50 600 nM Moderate DOI: 10.7270/Q2RJ4Q8R 1