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BDBM50230455 (4S)-4-{[(1S)-1-carbamoyl-3-carboxypropyl]carbamoyl}-4-{[(2S,3S)-1-({1-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-4-carboxy-2-{[(2S)-1-{5-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentanoyl}pyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanoyl]piperidin-2-yl}carbonyl)-3-{[(Z)-(3-carboxypropylidene)amino]oxy}pyrrolidin-2-yl]formamido}butanoic acid::CHEMBL411417

SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@@H](C)C(=O)N1CCCCC1C(=O)N1CC[C@H](O\N=C/CCC(O)=O)[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O

InChI Key: InChIKey=IZOLRNLJOOOHIS-NXCGDWDGSA-N

Data: 1 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50230455   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tumor susceptibility gene 101 protein


(Homo sapiens (Human))
BDBM50230455
PNG
((4S)-4-{[(1S)-1-carbamoyl-3-carboxypropyl]carbamoy...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31)C(=O)N[C@@H](C)C(=O)N1CCCCC1C(=O)N1CC[C@H](O\N=C/CCC(O)=O)[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C73H91N13O25S/c1-37(68(105)85-30-6-4-10-51(85)70(107)86-33-27-52(111-76-29-7-14-56(91)92)61(86)67(104)80-47(22-25-58(95)96)63(100)79-46(62(74)99)21-24-57(93)94)77-66(103)60(38(2)87)82-65(102)50-12-9-32-84(50)69(106)48(23-26-59(97)98)81-64(101)49-11-8-31-83(49)55(90)13-3-5-28-75-72(112)78-39-15-18-42-45(34-39)73(110-71(42)108)43-19-16-40(88)35-53(43)109-54-36-41(89)17-20-44(54)73/h15-20,29,34-38,46-52,60-61,87-89H,3-14,21-28,30-33H2,1-2H3,(H2,74,99)(H,77,103)(H,79,100)(H,80,104)(H,81,101)(H,82,102)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H2,75,78,112)/b76-29-/t37-,38+,46-,47-,48-,49-,50-,51?,52-,60-,61-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity to Tsg101


Bioorg Med Chem Lett 18: 1096-101 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.003
BindingDB Entry DOI: 10.7270/Q2930V0S
More data for this
Ligand-Target Pair