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BDBM681021

E3L033954
Internal ID: BDB033954
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033954/BDB033954.sdf
Basic Properties
Compound ID
E3L033954
Internal ID
BDB033954
Molecular formula
C21H32N6O2
Molecular weight
400.527000
Exact mass
400.258674
XLogP
1.2909
TPSA
114.9300
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VEIUBQCWKCKLMG-ROUUACIJSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc(C)n(C(C)C)n1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681021 (preferred) (2S)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-2-(propanoylamino)propanamide (source_name) BDBM681021 (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:BDBM681021 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681021 Open - 10.7270/Q2SQ94P1
PubChem CID153033934 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(C(C)C)n1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033954/BDB033954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033954/BDB033954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033954/BDB033954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033954/BDB033954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033954/BDB033954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681021 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1