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US12012467, Example 247 & 248

E3L033982
Internal ID: BDB033982
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033982/BDB033982.sdf
Basic Properties
Compound ID
E3L033982
Internal ID
BDB033982
Molecular formula
C37H51ClN10O5S
Molecular weight
783.400000
Exact mass
782.345313
XLogP
1.8946
TPSA
217.8600
HBA / HBD
12 / 8
Rotatable bonds
19
Heavy atoms / rings
54 / 5
Activity summary
IC50 unknown 171.00000000 nM
1 activity record(s) imported
InChIKey
HVYFHOFGUSTCSF-XKJABPBFSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C1=CN(CCN)NN1)c1ccccc1)C1CCOCC1
Aliases
BDBM681049 (preferred) US12012467, Example 247 & 248 (source_name) BDBM681049 (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:BDBM681049 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681049 Open - 10.7270/Q2SQ94P1
PubChem CID147857083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C1=CN(CCN)NN1)c1ccccc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033982/BDB033982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033982/BDB033982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033982/BDB033982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033982/BDB033982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033982/BDB033982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681049 IC50 171 nM Moderate DOI: 10.7270/Q2SQ94P1 1