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BDBM681020

E3L033953
Internal ID: BDB033953
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033953/BDB033953.sdf
Basic Properties
Compound ID
E3L033953
Internal ID
BDB033953
Molecular formula
C24H30N6O2
Molecular weight
434.544000
Exact mass
434.243024
XLogP
1.6992
TPSA
114.9300
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QCAIZZJIDOOLQQ-FPOVZHCZSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc(C)n(-c2ccccc2)n1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681020 (preferred) (2S)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-3-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)-2-(propanoylamino)propanamide (source_name) BDBM681020 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM681020 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681020 Open - 10.7270/Q2SQ94P1
PubChem CID153472939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc(C)n(-c2ccccc2)n1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033953/BDB033953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033953/BDB033953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033953/BDB033953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033953/BDB033953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033953/BDB033953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681020 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1