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BDBM50603097

E3L062535
Internal ID: BDB062535
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062535/BDB062535.sdf
Basic Properties
Compound ID
E3L062535
Internal ID
BDB062535
Molecular formula
C17H18ClN5O2
Molecular weight
359.817000
Exact mass
359.114902
XLogP
2.5272
TPSA
101.2100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 2512.00000000 nM
2 activity record(s) imported
InChIKey
KNBYFXZNSOENGW-LKFCYVNXSA-N
SMILES
CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
Aliases
BDBM50603097 (preferred) (2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide (source_name) BDBM50603097 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603097 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603097 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603097 Open - 10.7270/Q23B646M PMID: 34995458
PubChem CID118948181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062535/BDB062535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062535/BDB062535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062535/BDB062535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062535/BDB062535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062535/BDB062535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50603097 Kd 2512 nM Low DOI: 10.7270/Q23B646M
PMID: 34995458 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50603097 Kd 2512 nM Low DOI: 10.7270/Q23B646M
PMID: 34995458 		1