BDBM50326043 (2R,5S,8S,11S,14S,17S)-11-((1H-imidazol-5-yl)methyl)-17-((2S,8S,11S,14S,17R)-11-((1H-indol-3-yl)methyl)-17-amino-8-(3-guanidinopropyl)-14-(hydroxymethyl)-2-isobutyl-18-mercapto-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecanamido)-14-(2-amino-2-oxoethyl)-8-(3-guanidinopropyl)-2-(mercaptomethyl)-5-(2-(methylthio)ethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaicosane-1,20-dioic acid::CHEMBL1240678

SMILES: CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(O)=O

InChI Key: InChIKey=NKBOZRFGDRKHJC-XBVXHELOSA-N

Data: 1 KI

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 = 50326043   

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
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50326043 ((2R,5S,8S,11S,14S,17S)-11-((1H-imidazol-5-yl)methy...) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(O)=O |r,wU:37.43,19.26,69.82,4.4,89.92,wD:29.34,58.66,83.88,8.15,46.51,96.98,(29.98,-31.85,;28.63,-32.59,;28.61,-34.13,;27.26,-34.88,;27.23,-36.42,;25.89,-37.17,;24.57,-36.37,;24.59,-34.83,;23.22,-37.12,;23.19,-38.66,;24.51,-39.45,;24.49,-41,;25.81,-41.79,;25.78,-43.33,;24.43,-44.08,;27.11,-44.13,;21.9,-36.34,;20.55,-37.09,;20.53,-38.62,;19.23,-36.3,;19.25,-34.75,;20.48,-33.82,;21.96,-34.26,;22.83,-33,;21.91,-31.77,;20.45,-32.28,;17.88,-37.04,;16.56,-36.25,;16.59,-34.7,;15.21,-36.99,;15.18,-38.53,;16.51,-39.32,;17.86,-38.58,;16.48,-40.87,;13.89,-36.19,;12.54,-36.94,;12.52,-38.48,;11.23,-36.15,;11.25,-34.61,;12.6,-33.86,;12.62,-32.31,;11.3,-31.52,;13.98,-31.57,;9.88,-36.89,;8.56,-36.1,;8.58,-34.56,;7.2,-36.84,;7.18,-38.39,;8.5,-39.18,;8.48,-40.72,;9.85,-38.43,;5.88,-36.06,;4.53,-36.8,;4.5,-38.35,;3.21,-36.01,;1.87,-36.76,;.55,-35.96,;.58,-34.42,;-.8,-36.71,;-.83,-38.25,;.5,-39.05,;.47,-40.58,;1.78,-41.38,;1.77,-42.92,;.42,-43.67,;3.09,-43.72,;-2.12,-35.92,;-3.47,-36.66,;-3.49,-38.21,;-4.79,-35.87,;-4.77,-34.33,;-3.51,-33.44,;-2.25,-34.31,;-1.02,-33.38,;-1.52,-31.93,;-.78,-30.58,;-1.57,-29.26,;-3.12,-29.29,;-3.86,-30.64,;-3.07,-31.95,;-6.14,-36.62,;-7.45,-35.82,;-7.43,-34.27,;-8.81,-36.57,;-8.83,-38.1,;-7.52,-38.91,;-10.13,-35.78,;-11.48,-36.52,;-11.5,-38.05,;-12.8,-35.73,;-14.14,-36.47,;-12.77,-34.18,;-11.42,-33.43,;28.55,-37.22,;28.53,-38.76,;29.9,-36.47,;31.22,-37.26,;31.2,-38.81,;32.52,-39.59,;32.57,-36.52,;33.89,-37.31,;32.59,-34.97,)| Show InChI InChI=1S/C60H94N22O17S3/c1-29(2)18-39(73-46(85)24-71-49(89)35(10-6-15-68-59(63)64)74-54(94)40(19-30-22-70-34-9-5-4-8-32(30)34)78-57(97)43(25-83)81-48(88)33(61)26-100)53(93)76-37(12-13-47(86)87)51(91)80-42(21-45(62)84)56(96)79-41(20-31-23-67-28-72-31)55(95)75-36(11-7-16-69-60(65)66)50(90)77-38(14-17-102-3)52(92)82-44(27-101)58(98)99/h4-5,8-9,22-23,28-29,33,35-44,70,83,100-101H,6-7,10-21,24-27,61H2,1-3H3,(H2,62,84)(H,67,72)(H,71,89)(H,73,85)(H,74,94)(H,75,95)(H,76,93)(H,77,90)(H,78,97)(H,79,96)(H,80,91)(H,81,88)(H,82,92)(H,86,87)(H,98,99)(H4,63,64,68)(H4,65,66,69)/t33-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Molecular Biology, Medical Research Council Curated by ChEMBL					Assay Description Binding affinity to urokinase-type plasminogen activator				Nat Chem Biol 5: 502-7 (2009) Article DOI: 10.1038/nchembio.184 BindingDB Entry DOI: 10.7270/Q2Z60P9P
					More data for this Ligand-Target Pair