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US9751837, Example 17(am)

E3L014681
Internal ID: BDB014681
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB014681/BDB014681.sdf
Basic Properties
Compound ID
E3L014681
Internal ID
BDB014681
Molecular formula
C37H40N6O7S
Molecular weight
712.829000
Exact mass
712.267919
XLogP
7.8565
TPSA
171.2200
HBA / HBD
9 / 5
Rotatable bonds
11
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
CWEBLBDEUUBLRL-UHFFFAOYSA-N
SMILES
COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)O)c(N(C)C)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
Aliases
BDBM337707 (preferred) US9751837, Example 17(am) (source_name) BDBM337707 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM337707 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337707 Open - 10.7270/Q2N018WV
PubChem CID121255362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)O)c(N(C)C)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014681/BDB014681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014681/BDB014681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014681/BDB014681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014681/BDB014681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014681/BDB014681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM337707 IC50 4 nM Very high DOI: 10.7270/Q2N018WV 1