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N-(pyridin-3-ylmethyl)benzenecarbothioamide

E3L062909
Internal ID: BDB062909
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062909/BDB062909.sdf
Basic Properties
Compound ID
E3L062909
Internal ID
BDB062909
Molecular formula
C13H12N2S
Molecular weight
228.320000
Exact mass
228.072119
XLogP
2.5469
TPSA
24.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
DLRDKFCFIJLYLT-UHFFFAOYSA-N
SMILES
S=C(NCc1cccnc1)c1ccccc1
Aliases
BDBM50607382 (preferred) N-(pyridin-3-ylmethyl)benzenecarbothioamide (source_name) BDBM50607382 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607382 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607382 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2731122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready S=C(NCc1cccnc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062909/BDB062909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062909/BDB062909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062909/BDB062909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062909/BDB062909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062909/BDB062909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607382 Kd 1000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1