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US10500194, Example 32

E3L017802
Internal ID: BDB017802
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017802/BDB017802.sdf
Basic Properties
Compound ID
E3L017802
Internal ID
BDB017802
Molecular formula
C27H33N5O3S
Molecular weight
507.660000
Exact mass
507.230411
XLogP
3.2817
TPSA
113.0800
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
36 / 3
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
VQVKFNRMKVTGKI-UNMCSNQZSA-N
SMILES
C=CC(=O)NC[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC
Aliases
BDBM423143 (preferred) US10500194, Example 32 (source_name) BDBM423143 (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:BDBM423143 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423143 Open - 10.7270/Q2CJ8GW1
PubChem CID135350744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NC[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017802/BDB017802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017802/BDB017802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017802/BDB017802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017802/BDB017802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017802/BDB017802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423143 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1