< Back to small molecule database

US10239861, Example 27

E3L016572
Internal ID: BDB016572
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016572/BDB016572.sdf
Basic Properties
Compound ID
E3L016572
Internal ID
BDB016572
Molecular formula
C12H19ClN4O
Molecular weight
270.764000
Exact mass
270.124739
XLogP
1.3283
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 144.00000000 nM
1 activity record(s) imported
InChIKey
CFLOQDRDTBXOJC-BDAKNGLRSA-N
SMILES
C[C@@H]1CC[C@H](Nc2cnn(C)c(=O)c2Cl)CN1C
Aliases
BDBM371547 (preferred) US10239861, Example 27 (source_name) BDBM371547 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM371547 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371547 Open - 10.7270/Q2X06991
PubChem CID121476431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC[C@H](Nc2cnn(C)c(=O)c2Cl)CN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016572/BDB016572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016572/BDB016572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016572/BDB016572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016572/BDB016572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016572/BDB016572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371547 IC50 144 nM Moderate DOI: 10.7270/Q2X06991 1