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BDBM50271349

E3L050562
Internal ID: BDB050562
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050562/BDB050562.sdf
Basic Properties
Compound ID
E3L050562
Internal ID
BDB050562
Molecular formula
C39H48N6O4S
Molecular weight
696.918000
Exact mass
696.345775
XLogP
4.9282
TPSA
155.3100
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 32.00000000 nM
4 activity record(s) imported
InChIKey
CSUBRHWUDSGMKY-QOIMHMMJSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
Aliases
BDBM50271349 (preferred) propionyl-Ala(benzothiazol-2-yl)-Gly(cPent)-Lys-NHbenzhydryl (source_name) BDBM50271349 (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:BDBM50271349 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271349 Open - 10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem CID145960486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccccc2s1)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/BDB050562/BDB050562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050562/BDB050562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050562/BDB050562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050562/BDB050562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050562/BDB050562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271349 IC50 397 nM Moderate DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271349 IC50 397 nM Moderate DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271349 Kd 32 nM High DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271349 Ki 51 nM High DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1