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3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzamide

E3L031666
Internal ID: BDB031666
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031666/BDB031666.sdf
Basic Properties
Compound ID
E3L031666
Internal ID
BDB031666
Molecular formula
C18H12N4O
Molecular weight
300.321000
Exact mass
300.101111
XLogP
3.4720
TPSA
92.4700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DTHOIKPMQGFEJO-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
Aliases
BDBM633542 (preferred) 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzamide (source_name) BDBM633542 (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:BDBM633542 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633542 Open - 10.7270/Q2MW2N8C
PubChem CID139366404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031666/BDB031666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031666/BDB031666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031666/BDB031666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031666/BDB031666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031666/BDB031666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633542 EC50 >10000 nM Low DOI: 10.7270/Q2MW2N8C 1