BDBM50004745 CHEMBL2370450::Hirudin analogue

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI Key: InChIKey=OHTCPYQUHLJPCU-LNMIPNPRSA-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 = 50004745   

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
Prothrombin (Homo sapiens (Human))	BDBM50004745 (CHEMBL2370450 | Hirudin analogue) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |wU:75.79,57.62,95.104,8.13,153.157,135.139,wD:131.136,4.4,106.107,65.73,49.54,26.34,17.22,37.38,165.170,113.124,81.88,144.148,173.178,2.2,(30.53,-12.45,;32.01,-12.05,;32.41,-10.56,;31.32,-9.47,;33.9,-10.16,;34.29,-8.67,;33.2,-7.58,;31.72,-7.98,;33.6,-6.1,;35.09,-5.7,;35.48,-4.21,;36.97,-3.81,;37.37,-2.32,;38.06,-4.89,;32.51,-5.01,;32.91,-3.52,;34.39,-3.12,;31.82,-2.43,;30.33,-2.83,;29.93,-4.32,;28.44,-4.72,;27.35,-3.63,;28.05,-6.21,;32.21,-.94,;31.12,.14,;29.63,-.26,;31.52,1.63,;30.43,2.72,;30.82,4.21,;32.31,4.61,;32.71,6.09,;31.62,7.18,;30.13,6.78,;29.73,5.29,;33,2.03,;34.1,.94,;33.7,-.54,;35.58,1.34,;35.98,2.83,;34.89,3.92,;33.4,3.52,;35.28,5.41,;36.67,.26,;38.16,.66,;38.56,2.15,;39.25,-.43,;40.74,-.03,;41.83,-1.12,;41.43,-2.6,;43.31,-.72,;43.71,.77,;45.2,1.17,;45.59,2.66,;46.72,.93,;44.4,-1.8,;45.89,-1.4,;46.29,.09,;46.98,-2.49,;46.59,-3.98,;47.68,-5.07,;49.11,-5.62,;47.28,-6.55,;48.47,-2.09,;49.56,-3.18,;49.16,-4.67,;51.05,-2.78,;51.44,-1.29,;52.93,-.89,;54.13,-1.86,;55.42,-1.01,;55.02,.47,;53.48,.55,;52.14,-3.86,;53.62,-3.46,;54.82,-2.49,;54.71,-4.55,;54.32,-6.04,;52.83,-6.44,;56.2,-4.15,;57.29,-5.24,;56.9,-6.73,;58.78,-4.84,;59.18,-3.35,;58.08,-2.26,;58.48,-.77,;59.97,-.37,;57.39,.31,;59.87,-5.92,;61.36,-5.52,;61.75,-4.04,;62.45,-6.61,;63.93,-6.21,;65.02,-7.3,;66.51,-6.9,;66.91,-5.41,;67.6,-7.98,;67.21,-9.47,;68.3,-10.56,;67.9,-12.05,;68.99,-13.14,;68.59,-14.62,;67.11,-15.02,;69.68,-15.71,;69.09,-7.58,;69.49,-6.1,;68.39,-5.01,;70.97,-5.7,;71.52,-4.26,;73.06,-4.34,;73.46,-5.82,;72.17,-6.66,;72.09,-8.2,;70.72,-8.9,;73.38,-9.04,;74.76,-8.34,;76.05,-9.17,;75.97,-10.71,;77.26,-11.55,;78.63,-10.85,;78.71,-9.31,;77.42,-8.47,;73.31,-10.58,;74.6,-11.41,;74.52,-12.95,;76.12,-11.65,;34.99,-11.25,;36.47,-10.85,;34.59,-12.74,;33.15,-13.29,;33.24,-14.83,;34.72,-15.22,;35.56,-13.93,;37.1,-13.85,;37.8,-12.47,;37.94,-15.14,;39.48,-15.06,;40.17,-13.68,;39.33,-12.39,;40.03,-11.02,;39.19,-9.73,;41.57,-10.94,;40.32,-16.35,;39.62,-17.72,;41.86,-16.26,;42.7,-17.55,;42,-18.93,;40.46,-19.01,;39.76,-20.38,;40.6,-21.67,;38.23,-20.47,;44.23,-17.47,;44.93,-16.1,;45.07,-18.76,;46.61,-18.68,;47.31,-17.31,;48.85,-17.22,;49.69,-18.51,;51.23,-18.43,;51.92,-17.06,;53.46,-16.97,;51.08,-15.77,;49.54,-15.85,;47.45,-19.97,;46.76,-21.34,;48.99,-19.89,;49.83,-21.18,;49.13,-22.55,;49.97,-23.84,;49.28,-25.21,;51.51,-23.76,;51.37,-21.09,;52.07,-19.72,;52.21,-22.38,;53.75,-22.3,;54.59,-23.59,;56.13,-23.51,;56.97,-24.8,;56.27,-26.17,;58.5,-24.72,;54.44,-20.93,;53.6,-19.64,;55.98,-20.85,)| Show InChI InChI=1S/C114H160N28O40/c1-6-58(4)95(112(180)142-44-16-23-82(142)110(178)131-69(34-40-91(156)157)99(167)128-68(33-39-90(154)155)100(168)134-74(47-62-26-28-64(145)29-27-62)104(172)133-72(45-57(2)3)102(170)132-71(113(181)182)31-37-85(116)148)140-101(169)70(35-41-92(158)159)129-98(166)67(32-38-89(152)153)130-103(171)73(46-60-17-9-7-10-18-60)135-107(175)78(52-94(162)163)126-88(151)54-122-96(164)77(51-93(160)161)138-106(174)76(50-86(117)149)137-105(173)75(49-63-53-120-56-123-63)136-108(176)80(55-143)139-97(165)66(30-36-84(115)147)125-87(150)25-13-24-83(146)65(21-14-42-121-114(118)119)127-109(177)81-22-15-43-141(81)111(179)79(124-59(5)144)48-61-19-11-8-12-20-61/h7-12,17-20,26-29,53,56-58,65-82,95,143,145H,6,13-16,21-25,30-52,54-55H2,1-5H3,(H2,115,147)(H2,116,148)(H2,117,149)(H,120,123)(H,122,164)(H,124,144)(H,125,150)(H,126,151)(H,127,177)(H,128,167)(H,129,166)(H,130,171)(H,131,178)(H,132,170)(H,133,172)(H,134,168)(H,135,175)(H,136,176)(H,137,173)(H,138,174)(H,139,165)(H,140,169)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,181,182)(H4,118,119,121)/t58-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,95-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council of Canada Curated by ChEMBL					Assay Description Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc				J Med Chem 35: 3331-41 (1992) BindingDB Entry DOI: 10.7270/Q2FX78D9
					More data for this Ligand-Target Pair