BDBM50326020 (2R,3S,6S,9S,12S,15S,18R,21S,27S)-6-((1H-indol-3-yl)methyl)-9-(2-amino-2-oxoethyl)-3-((S)-2-((R)-1-(2-amino-2-oxoethylamino)-3-mercapto-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-27-((5S,11R,14R)-14-amino-5-((S)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecanamido)-15,21-bis(3-guanidinopropyl)-2-hydroxy-12-isopropyl-18-(mercaptomethyl)-5,8,11,14,17,20,23,26-octaoxo-4,7,10,13,16,19,22,25-octaazatriacontan-30-oic acid::CHEMBL1240700

SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O

InChI Key: InChIKey=YKZKODLTIIYGAU-KTWGUHOGSA-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 = 50326020   

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
Plasma kallikrein (Homo sapiens (Human))	BDBM50326020 ((2R,3S,6S,9S,12S,15S,18R,21S,27S)-6-((1H-indol-3-y...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O |r,wU:39.44,52.52,3.3,60.62,83.82,66.67,24.31,wD:107.110,18.20,7.14,75.74,69.70,97.98,98.101,111.113,(31.86,-9.36,;30.53,-10.14,;29.2,-9.37,;30.53,-11.67,;29.2,-12.44,;27.87,-11.66,;27.87,-10.12,;26.54,-12.43,;26.54,-13.97,;27.87,-14.74,;27.88,-16.28,;29.2,-17.07,;29.24,-18.61,;27.87,-19.38,;30.54,-19.37,;25.2,-11.67,;23.87,-10.89,;23.87,-9.35,;22.53,-11.66,;22.53,-13.2,;21.2,-13.97,;21.19,-10.9,;19.86,-11.68,;19.86,-13.22,;18.52,-10.91,;18.52,-9.37,;17.19,-8.6,;17.19,-7.06,;15.85,-6.29,;15.85,-4.75,;17.18,-3.98,;14.51,-3.97,;17.18,-11.67,;15.85,-10.9,;15.85,-9.35,;14.51,-11.67,;13.17,-10.91,;11.84,-11.67,;11.84,-13.21,;10.5,-10.9,;10.51,-9.36,;9.17,-8.6,;9.17,-7.05,;10.48,-6.3,;7.83,-6.29,;9.18,-11.68,;7.86,-10.89,;7.87,-9.35,;6.53,-11.67,;5.2,-10.89,;3.87,-11.67,;3.87,-13.21,;2.53,-10.91,;1.2,-11.69,;-.12,-10.9,;-.13,-9.36,;-1.46,-11.67,;-2.8,-10.9,;-4.13,-11.67,;-4.14,-13.21,;-5.47,-10.9,;-5.46,-9.36,;-4.14,-8.59,;-6.8,-11.68,;-8.13,-10.91,;-8.13,-9.37,;-9.47,-11.68,;-9.46,-13.22,;-10.8,-10.92,;2.53,-9.36,;1.19,-8.61,;3.85,-8.6,;31.86,-12.44,;31.87,-13.98,;33.19,-11.66,;34.53,-12.44,;34.53,-13.97,;35.86,-14.74,;37.19,-13.97,;35.86,-16.28,;35.86,-11.66,;35.85,-10.12,;37.2,-12.43,;38.53,-11.67,;38.53,-10.13,;39.75,-9.19,;41.02,-10.06,;42.23,-9.11,;41.7,-7.66,;42.41,-6.3,;41.59,-5,;40.06,-5.06,;39.34,-6.42,;40.17,-7.72,;39.86,-12.43,;39.86,-13.97,;41.19,-11.65,;42.52,-12.42,;42.53,-13.97,;41.19,-14.74,;43.85,-14.73,;43.86,-11.65,;43.85,-10.11,;45.11,-12.56,;45.11,-14.11,;46.58,-14.56,;47.47,-13.32,;46.56,-12.07,;47.25,-10.7,;46.41,-9.41,;48.79,-10.6,;49.64,-11.89,;48.88,-13.22,;49.65,-14.55,;51.17,-11.88,;51.93,-10.54,;51.95,-13.21,;53.49,-13.21,;54.27,-14.54,;55.8,-14.53,;53.5,-15.88,)| Show InChI InChI=1S/C70H112N26O22S3/c1-31(2)53(67(117)89-42(22-47(72)99)62(112)88-41(21-35-23-80-37-12-7-6-11-36(35)37)63(113)95-55(34(5)98)68(118)96-20-10-15-46(96)65(115)92-44(29-120)58(108)81-24-48(73)100)94-61(111)39(14-9-19-79-70(76)77)87-64(114)45(30-121)91-60(110)38(13-8-18-78-69(74)75)85-49(101)25-82-57(107)40(16-17-52(104)105)86-50(102)26-84-66(116)54(33(4)97)93-51(103)27-83-59(109)43(28-119)90-56(106)32(3)71/h6-7,11-12,23,31-34,38-46,53-55,80,97-98,119-121H,8-10,13-22,24-30,71H2,1-5H3,(H2,72,99)(H2,73,100)(H,81,108)(H,82,107)(H,83,109)(H,84,116)(H,85,101)(H,86,102)(H,87,114)(H,88,112)(H,89,117)(H,90,106)(H,91,110)(H,92,115)(H,93,103)(H,94,111)(H,95,113)(H,104,105)(H4,74,75,78)(H4,76,77,79)/t32-,33+,34-,38+,39+,40+,41+,42+,43+,44+,45+,46+,53+,54+,55+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Molecular Biology, Medical Research Council Curated by ChEMBL					Assay Description Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay				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