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BDBM50271328

E3L050548
Internal ID: BDB050548
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050548/BDB050548.sdf
Basic Properties
Compound ID
E3L050548
Internal ID
BDB050548
Molecular formula
C39H47FN6O4S
Molecular weight
714.908000
Exact mass
714.336353
XLogP
5.0673
TPSA
155.3100
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
51 / 5
Activity summary
Ki unknown 224.00000000 nM
3 activity record(s) imported
InChIKey
BPYJEWNJCOHOLO-BLCMUDRFSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2cc(F)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
Aliases
BDBM50271328 (preferred) (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (source_name) BDBM50271328 (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:BDBM50271328 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271328 Open - 10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem CID145961573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2cc(F)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050548/BDB050548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050548/BDB050548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050548/BDB050548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050548/BDB050548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050548/BDB050548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271328 IC50 1197 nM Low DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271328 IC50 1197 nM Low DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271328 Ki 224 nM Moderate DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1