BDBM50004744 CHEMBL2370453::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)CCCCC(=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=GHRXUTSCBPKJOA-OOGQMBCRSA-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 = 50004744   

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))	BDBM50004744 (CHEMBL2370453 | 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)CCCCC(=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:132.137,4.4,65.73,49.54,26.34,96.105,17.22,37.38,166.171,81.88,145.149,174.179,wD:107.108,75.79,57.62,8.13,154.158,114.125,136.140,2.2,(23.18,-7.9,;24.72,-8.01,;25.58,-6.74,;24.91,-5.35,;27.12,-6.85,;27.79,-8.23,;26.93,-9.51,;25.39,-9.4,;27.6,-10.89,;29.14,-11.01,;30,-9.73,;31.54,-9.84,;32.21,-11.23,;32.4,-8.57,;26.74,-12.17,;27.41,-13.55,;28.94,-13.67,;26.54,-14.83,;25.01,-14.72,;24.14,-15.99,;22.61,-15.88,;21.94,-14.5,;21.74,-17.16,;27.22,-16.22,;26.35,-17.49,;24.82,-17.38,;27.02,-18.88,;26.16,-20.15,;26.83,-21.54,;25.97,-22.81,;26.64,-24.2,;28.18,-24.31,;29.04,-23.03,;28.37,-21.65,;28.56,-18.99,;29.42,-17.71,;28.75,-16.33,;30.96,-17.82,;31.63,-19.21,;30.77,-20.48,;31.44,-21.87,;29.23,-20.37,;31.82,-16.55,;33.36,-16.66,;34.03,-18.04,;34.22,-15.38,;35.76,-15.49,;36.62,-14.22,;35.95,-12.83,;38.16,-14.33,;38.83,-15.72,;40.37,-15.83,;41.04,-17.21,;41.82,-15.3,;39.02,-13.06,;40.56,-13.17,;41.23,-14.55,;41.42,-11.89,;40.75,-10.51,;41.62,-9.23,;42.92,-8.42,;40.94,-7.85,;42.96,-12,;43.82,-10.73,;43.15,-9.34,;45.36,-10.84,;46.03,-12.22,;47.57,-12.34,;48.38,-13.64,;49.88,-13.27,;49.99,-11.74,;48.56,-11.16,;46.22,-9.56,;47.76,-9.67,;49.12,-10.4,;48.62,-8.4,;47.95,-7.01,;46.42,-6.9,;50.16,-8.51,;51.02,-7.24,;50.35,-5.85,;52.56,-7.35,;53.23,-8.73,;54.77,-8.84,;55.44,-10.23,;54.58,-11.5,;56.98,-10.34,;53.42,-6.07,;54.96,-6.18,;55.63,-7.57,;55.82,-4.91,;57.36,-5.02,;58.22,-3.74,;59.76,-3.86,;60.62,-2.58,;59.95,-1.19,;62.16,-2.69,;62.83,-4.08,;61.97,-5.35,;62.64,-6.74,;64.18,-6.85,;64.85,-8.23,;63.98,-9.51,;66.38,-8.34,;63.02,-1.42,;64.56,-1.53,;65.23,-2.91,;65.42,-.25,;64.9,1.2,;66.12,2.14,;67.39,1.28,;66.96,-.2,;67.91,-1.42,;67.33,-2.84,;69.43,-1.21,;70.01,.22,;71.54,.43,;72.48,-.79,;74.01,-.57,;74.59,.85,;73.64,2.07,;72.12,1.86,;70.38,-2.42,;71.9,-2.21,;72.85,-3.43,;73.21,-1.4,;27.98,-5.57,;29.52,-5.68,;27.31,-4.19,;25.8,-3.92,;25.58,-2.39,;26.97,-1.72,;28.04,-2.83,;29.56,-2.62,;30.51,-3.83,;30.14,-1.19,;31.67,-.98,;32.61,-2.2,;32.03,-3.62,;32.98,-4.84,;32.4,-6.27,;34.5,-4.63,;32.25,.45,;31.3,1.66,;33.77,.66,;34.35,2.08,;33.41,3.3,;31.88,3.09,;30.94,4.3,;31.52,5.73,;29.41,4.09,;35.88,2.29,;36.83,1.08,;36.46,3.72,;37.99,3.93,;38.93,2.72,;40.46,2.93,;41.4,1.71,;42.93,1.92,;43.51,3.35,;45.03,3.56,;42.56,4.56,;41.04,4.35,;38.57,5.36,;37.62,6.57,;40.09,5.57,;40.67,7,;39.73,8.21,;40.31,9.64,;39.36,10.85,;41.83,9.85,;42.2,7.21,;43.14,5.99,;42.78,8.63,;44.3,8.84,;44.88,10.27,;46.41,10.48,;46.99,11.91,;46.04,13.12,;48.51,12.12,;45.25,7.63,;44.67,6.2,;46.77,7.84,)| Show InChI InChI=1S/C115H162N28O40/c1-6-59(4)96(113(181)143-45-17-24-83(143)111(179)132-70(35-41-92(157)158)100(168)129-69(34-40-91(155)156)101(169)135-75(48-63-27-29-65(146)30-28-63)105(173)134-73(46-58(2)3)103(171)133-72(114(182)183)32-38-86(117)149)141-102(170)71(36-42-93(159)160)130-99(167)68(33-39-90(153)154)131-104(172)74(47-61-18-9-7-10-19-61)136-108(176)79(53-95(163)164)127-89(152)55-123-97(165)78(52-94(161)162)139-107(175)77(51-87(118)150)138-106(174)76(50-64-54-121-57-124-64)137-109(177)81(56-144)140-98(166)67(31-37-85(116)148)126-88(151)26-14-13-25-84(147)66(22-15-43-122-115(119)120)128-110(178)82-23-16-44-142(82)112(180)80(125-60(5)145)49-62-20-11-8-12-21-62/h7-12,18-21,27-30,54,57-59,66-83,96,144,146H,6,13-17,22-26,31-53,55-56H2,1-5H3,(H2,116,148)(H2,117,149)(H2,118,150)(H,121,124)(H,123,165)(H,125,145)(H,126,151)(H,127,152)(H,128,178)(H,129,168)(H,130,167)(H,131,172)(H,132,179)(H,133,171)(H,134,173)(H,135,169)(H,136,176)(H,137,177)(H,138,174)(H,139,175)(H,140,166)(H,141,170)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,182,183)(H4,119,120,122)/t59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,96-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.140	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