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BDBM50361465

E3L054036
Internal ID: BDB054036
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB054036/BDB054036.sdf
Basic Properties
Compound ID
E3L054036
Internal ID
BDB054036
Molecular formula
C99H137N47O28S
Molecular weight
2465.553000
Exact mass
2464.046188
XLogP
-17.4299
TPSA
1036.5700
HBA / HBD
47 / 22
Rotatable bonds
68
Heavy atoms / rings
175 / 11
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
IBTZHSKSGKBXLL-IHAWRCMTSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O
Aliases
BDBM50361465 (preferred) BDBM50361465 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361465 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361465 Open - 10.1016/j.bmcl.2011.05.027 PMID: 21664815
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054036/BDB054036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054036/BDB054036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054036/BDB054036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054036/BDB054036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054036/BDB054036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50361465 IC50 560 nM Moderate DOI: 10.1016/j.bmcl.2011.05.027
PMID: 21664815 		1