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BDBM708612

E3L035272
Internal ID: BDB035272
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB035272/BDB035272.sdf
Basic Properties
Compound ID
E3L035272
Internal ID
BDB035272
Molecular formula
C23H25Cl2N3O4S
Molecular weight
510.443000
Exact mass
509.094283
XLogP
5.9588
TPSA
91.5000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
NUCJQZDGSRBDKA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)ccc2C1
Aliases
BDBM708612 (preferred) tert-butyl 7-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (source_name) BDBM708612 (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:BDBM708612 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708612 Open - 10.7270/Q2TH8S6G
PubChem CID168199963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)ccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035272/BDB035272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035272/BDB035272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035272/BDB035272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035272/BDB035272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035272/BDB035272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM708612 IC50 5500 nM Low DOI: 10.7270/Q2TH8S6G 1