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BDBM50589806

E3L061933
Internal ID: BDB061933
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061933/BDB061933.sdf
Basic Properties
Compound ID
E3L061933
Internal ID
BDB061933
Molecular formula
C24H27N5O
Molecular weight
401.514000
Exact mass
401.221560
XLogP
3.9764
TPSA
85.6000
HBA / HBD
3 / 4
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
Kd unknown 80.00000000 nM
3 activity record(s) imported
InChIKey
HLHNFJNSQZZUNW-UHFFFAOYSA-N
SMILES
O=C(CNCc1cc2ccccc2[nH]1)NC1CCC(c2nc3ccccc3[nH]2)CC1
Aliases
BDBM50589806 (preferred) N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide (source_name) BDBM50589806 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8IVV7 GID4;C17orf39;VID24
Glucose-induced degradation protein 4 homolog		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50589806 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589806 Open - 10.7270/Q2JD51RW; 10.1039/d3md00633f PMID: 36117290; 38516600
PubChem CID162396665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNCc1cc2ccccc2[nH]1)NC1CCC(c2nc3ccccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061933/BDB061933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061933/BDB061933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061933/BDB061933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061933/BDB061933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061933/BDB061933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589806 IC50 4100 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589806 Kd 80 nM High DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589806 Kd 81 nM High DOI: 10.1039/d3md00633f
PMID: 38516600 		1