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BDBM50312340 3,3'-((6S,26S,28aS,33aS,39S,42S,44aS)-24-(2-amino-2-oxoethyl)-10-(5-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-6-yl)thioureido)pentanoyl)-42-((R)-1-hydroxyethyl)-39-methyl-5,8,25,28,33,38,41,44-octaoxo-1,2,3,5,6,7,8,9,10,11,12,13,14,15,18,19,20,21,22,23,24,25,26,27,28,28a,29,30,31,33,33a,34,35,36,38,39,40,41,42,43,44,44a-dotetracontahydrotripyrrolo[2,1-f:2',1'-i:2'',1''-r][1,4,7,10,13,16,19,22,25]nonaazacyclooctatriacontine-6,26-diyl)dipropanoic acid::CHEMBL1075914

SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)CN(CCCCC\C=C/CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)CCCCNC(=S)Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31

InChI Key: InChIKey=PGPFTMQTSYTLDA-DLJNYFPNSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50312340   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tumor susceptibility gene 101 protein


(Homo sapiens (Human))
BDBM50312340
PNG
(3,3'-((6S,26S,28aS,33aS,39S,42S,44aS)-24-(2-amino-...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)CN(CCCCC\C=C/CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)CCCCNC(=S)Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31
Show InChI InChI=1S/C75H98N12O20S/c1-44-69(101)87-38-18-21-57(87)72(104)86-37-17-19-55(86)66(98)81-53(29-31-63(94)95)70(102)84(42-60(76)91)35-15-11-9-7-5-3-4-6-8-10-14-34-83(43-61(92)80-54(30-32-64(96)97)71(103)85-36-16-20-56(85)67(99)82-65(45(2)88)68(100)78-44)62(93)22-12-13-33-77-74(108)79-46-23-26-49-52(39-46)75(107-73(49)105)50-27-24-47(89)40-58(50)106-59-41-48(90)25-28-51(59)75/h3-4,23-28,39-41,44-45,53-57,65,88-90H,5-22,29-38,42-43H2,1-2H3,(H2,76,91)(H,78,100)(H,80,92)(H,81,98)(H,82,99)(H,94,95)(H,96,97)(H2,77,79,108)/b4-3-/t44-,45+,53-,54-,55-,56-,57-,65-/m0/s1
PDB
MMDB

NCI pathway
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KEGG

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PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 2.40E+4n/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy


Bioorg Med Chem Lett 20: 318-21 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.105
BindingDB Entry DOI: 10.7270/Q2HH6K6F
More data for this
Ligand-Target Pair