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BDBM50145772

E3L046679
Internal ID: BDB046679
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB046679/BDB046679.sdf
Basic Properties
Compound ID
E3L046679
Internal ID
BDB046679
Molecular formula
C63H75N13O17
Molecular weight
1286.367000
Exact mass
1285.540388
XLogP
0.2755
TPSA
477.3400
HBA / HBD
18 / 13
Rotatable bonds
30
Heavy atoms / rings
93 / 7
Activity summary
Kd unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
PCMHILZLYCFWKH-LDZDWOFMSA-N
SMILES
CC(CCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)O
Aliases
BDBM50145772 (preferred) BDBM50145772 (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:BDBM50145772 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145772 Open - 10.1021/jm030420+ PMID: 15115387
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(CCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046679/BDB046679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046679/BDB046679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046679/BDB046679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046679/BDB046679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046679/BDB046679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50145772 Kd 38 nM High DOI: 10.1021/jm030420+
PMID: 15115387 		1