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

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50230455   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tumor susceptibility gene 101 protein (Homo sapiens (Human))	BDBM50230455 ((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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/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