BDBM50276327 4-((2S,5S,11S,14S)-1-amino-11-(3-amino-3-oxopropyl)-14-(3-((2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzamido)methyl)benzamido)-2-(hydroxymethyl)-5-isobutyl-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazapentadecan-15-yl)phenyl dihydrogen phosphate::CHEMBL499590

SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)c1cccc(CNC(=O)c2cc(ccc2-c2c3ccc(O)cc3oc3cc(=O)ccc23)N=C=S)c1)C(=O)N[C@@H](CO)C(N)=O

InChI Key: InChIKey=IOOXYYMRWXKWPZ-MXGQMUSSSA-N

Data: 1 Kd

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 = 50276327   

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
SHC-transforming protein 1 (Homo sapiens (Human))	BDBM50276327 (4-((2S,5S,11S,14S)-1-amino-11-(3-amino-3-oxopropyl...) Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)c1cccc(CNC(=O)c2cc(ccc2-c2c3ccc(O)cc3oc3cc(=O)ccc23)N=C=S)c1)C(=O)N[C@@H](CO)C(N)=O |r,wU:12.17,4.4,wD:21.34,75.80,(16.43,-1.43,;17.76,-2.19,;19.1,-1.43,;17.77,-3.74,;19.1,-4.5,;19.11,-6.04,;17.78,-6.82,;16.44,-6.06,;17.79,-8.35,;16.45,-9.13,;16.47,-10.67,;17.8,-11.43,;15.13,-11.44,;13.8,-10.67,;13.79,-9.13,;12.45,-8.37,;11.12,-9.14,;12.45,-6.83,;15.14,-12.98,;13.8,-13.75,;12.46,-12.99,;13.81,-15.29,;15.15,-16.06,;16.48,-15.28,;17.81,-16.06,;19.15,-15.27,;19.14,-13.74,;20.47,-12.96,;21.81,-13.72,;23.14,-14.49,;22.58,-12.38,;21.04,-15.06,;17.79,-12.97,;16.46,-13.75,;12.48,-16.07,;11.14,-15.3,;11.14,-13.76,;9.8,-16.08,;9.83,-17.63,;8.52,-18.42,;7.18,-17.68,;7.13,-16.14,;5.79,-15.37,;5.8,-13.83,;4.47,-13.06,;4.47,-11.51,;3.13,-13.82,;3.12,-15.35,;1.77,-16.12,;.45,-15.34,;.45,-13.8,;1.79,-13.04,;1.8,-11.03,;.34,-10.49,;-.84,-11.48,;-2.28,-10.94,;-2.54,-9.42,;-3.99,-8.88,;-1.35,-8.44,;.08,-8.97,;1.27,-7.98,;2.72,-8.53,;3.9,-7.54,;5.35,-8.07,;6.53,-7.08,;5.61,-9.6,;4.43,-10.58,;2.98,-10.05,;1.77,-17.66,;1.76,-19.2,;1.76,-20.74,;8.45,-15.34,;20.44,-3.72,;21.78,-4.5,;20.43,-2.18,;21.76,-1.42,;23.1,-2.17,;24.44,-1.4,;21.75,.11,;23.09,.9,;20.41,.87,)| Show InChI InChI=1S/C54H56N9O16PS/c1-28(2)18-41(53(73)63-43(26-64)49(56)69)60-47(68)25-58-52(72)40(16-17-46(55)67)61-54(74)42(20-29-6-11-35(12-7-29)79-80(75,76)77)62-50(70)31-5-3-4-30(19-31)24-57-51(71)39-21-32(59-27-81)8-13-36(39)48-37-14-9-33(65)22-44(37)78-45-23-34(66)10-15-38(45)48/h3-15,19,21-23,28,40-43,64-65H,16-18,20,24-26H2,1-2H3,(H2,55,67)(H2,56,69)(H,57,71)(H,58,72)(H,60,68)(H,61,74)(H,62,70)(H,63,73)(H2,75,76,77)/t40-,41-,42-,43-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Binding affinity to Shc Src homology 2 domain (unknown origin) by fluorescence anisotropy				J Med Chem 52: 1612-8 (2009) Article DOI: 10.1021/jm800789h BindingDB Entry DOI: 10.7270/Q2XP74TZ
					More data for this Ligand-Target Pair