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US12012467, Example 242

E3L033979
Internal ID: BDB033979
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033979/BDB033979.sdf
Basic Properties
Compound ID
E3L033979
Internal ID
BDB033979
Molecular formula
C32H42ClN7O5S
Molecular weight
672.252000
Exact mass
671.265666
XLogP
2.6236
TPSA
177.4300
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 1195.00000000 nM
1 activity record(s) imported
InChIKey
LMWXZLVGIBFZJH-QEMZJVQQSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1cccnc1)C1CCOCC1
Aliases
BDBM681046 (preferred) US12012467, Example 242 (source_name) BDBM681046 (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:BDBM681046 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681046 Open - 10.7270/Q2SQ94P1
PubChem CID163747212 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)NCc1cccnc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033979/BDB033979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033979/BDB033979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033979/BDB033979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033979/BDB033979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033979/BDB033979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681046 IC50 1195 nM Low DOI: 10.7270/Q2SQ94P1 1