< Back to small molecule database

Elbfluorene

E3L000086
Internal ID: BDB000086
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB000086/BDB000086.sdf
Basic Properties
Compound ID
E3L000086
Internal ID
BDB000086
Molecular formula
C19H13NO3
Molecular weight
303.317000
Exact mass
303.089543
XLogP
4.5562
TPSA
63.3300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
RTDFHOPDAYJLII-UHFFFAOYSA-N
SMILES
CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
Aliases
BDBM7451 (preferred) Elbfluorene (source_name) BDBM7451 (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:BDBM7451 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7451 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID403993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000086/BDB000086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000086/BDB000086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000086/BDB000086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000086/BDB000086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000086/BDB000086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM7451 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1