< Back to small molecule database

BDBM708602

E3L035262
Internal ID: BDB035262
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB035262/BDB035262.sdf
Basic Properties
Compound ID
E3L035262
Internal ID
BDB035262
Molecular formula
C18H14Cl2F2N2O3S
Molecular weight
447.290000
Exact mass
446.007025
XLogP
5.2342
TPSA
71.1900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UMVXEKUHGVXWLG-HNNXBMFYSA-N
SMILES
O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc2c(c1)CC[C@@H](C(F)F)O2
Aliases
BDBM708602 (preferred) (2S)-N-(3,4-dichloro-1H-indol-7-yl)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-6-sulfonamide (source_name) BDBM708602 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM708602 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708602 Open - 10.7270/Q2TH8S6G
PubChem CID168199926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc2c(c1)CC[C@@H](C(F)F)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035262/BDB035262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035262/BDB035262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035262/BDB035262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035262/BDB035262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035262/BDB035262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM708602 IC50 >100000 nM Low DOI: 10.7270/Q2TH8S6G 1