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BDBM50193086

E3L048003
Internal ID: BDB048003
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB048003/BDB048003.sdf
Basic Properties
Compound ID
E3L048003
Internal ID
BDB048003
Molecular formula
C21H20ClNO5
Molecular weight
401.846000
Exact mass
401.103000
XLogP
3.3046
TPSA
94.1400
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2870.00000000 nM
1 activity record(s) imported
InChIKey
QLUYMIVVAYRECT-OCCSQVGLSA-N
SMILES
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
Aliases
BDBM50193086 (preferred) 2-(2-chlorophenyl)-5,7-dihydroxy-8-((2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)chromen-4-one (source_name) BDBM50193086 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50193086 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193086 Open - 10.1021/acs.jmedchem.6b00150 PMID: 27171036
PubChem CID23643976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048003/BDB048003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048003/BDB048003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048003/BDB048003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048003/BDB048003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048003/BDB048003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50193086 IC50 2870 nM Low DOI: 10.1021/acs.jmedchem.6b00150
PMID: 27171036 		1