Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50042388   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM85484 (Bombesin) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:82.92,74.81,8.12,4.4,30.31,53.61,16.23,wD:93.101,39.52,62.69,102.104,34.35,(24.84,-22.59,;25.32,-21.13,;24.29,-19.98,;24.77,-18.52,;23.74,-17.37,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.24,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;27.75,-9.62,;29.09,-8.86,;28.77,-7.35,;27.24,-7.19,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.04,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.42,-7.18,;8.32,-8.42,;7.42,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;3.72,2.94,;5.7,4.72,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.67,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.74,6.63,;16.25,6.94,;17.28,5.8,;16.73,8.41,;14.19,9.24,;13.17,10.38,;11.66,10.07,;13.64,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.61,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.09,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.11,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.21,;10.01,17.9,;11.99,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.59,;13.46,20.15,;17.49,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)| Show InChI InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University Curated by ChEMBL					Assay Description Displacement of [125I]-Tyr4-BBN from human GRPR overexpressed in human T47D cells				Bioorg Med Chem Lett 23: 687-92 (2013) Article DOI: 10.1016/j.bmcl.2012.11.110 BindingDB Entry DOI: 10.7270/Q2G16246
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50425231 (CHEMBL2314835) Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCC(=O)NCC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:136.140,118.121,107.110,88.89,42.148,187.193,206.212,24.24,20.21,2.2,wD:128.132,102.106,79.80,175.180,198.204,217.223,9.8,4.4,(25.27,-44.93,;25.59,-43.43,;27.05,-42.95,;28.19,-43.98,;27.37,-41.45,;26.23,-40.42,;28.83,-40.98,;29.97,-42.01,;29.15,-39.48,;30.61,-39,;31.75,-40.03,;33.21,-39.56,;34.35,-40.59,;33.53,-38.06,;30.93,-37.5,;32.39,-37.03,;29.79,-36.47,;28.29,-36.79,;27.52,-35.46,;28.55,-34.32,;29.95,-34.95,;31.28,-34.18,;31.28,-32.64,;32.61,-34.95,;33.94,-34.18,;33.94,-32.65,;32.61,-31.88,;32.62,-30.34,;31.29,-29.57,;31.29,-28.04,;29.96,-27.27,;29.96,-25.74,;28.63,-28.04,;27.3,-27.27,;25.97,-28.04,;24.64,-27.27,;23.31,-28.04,;21.98,-27.27,;20.66,-28.04,;19.33,-27.27,;18,-28.04,;18,-29.58,;16.67,-27.27,;16.67,-25.74,;15.34,-24.97,;15.34,-23.44,;14.01,-22.67,;14.01,-21.13,;12.68,-20.37,;11.35,-21.13,;12.68,-18.83,;14.01,-18.07,;14.01,-16.53,;12.68,-15.76,;11.35,-16.53,;12.68,-14.23,;11.35,-13.46,;11.35,-11.93,;10.02,-11.16,;10.02,-9.62,;8.69,-8.86,;8.69,-7.32,;10.02,-6.55,;11.35,-7.32,;11.35,-8.86,;12.68,-6.55,;14.01,-7.32,;15.34,-6.55,;15.34,-5.02,;16.67,-7.32,;18,-6.52,;17.98,-4.97,;19.3,-4.19,;20.64,-4.95,;20.67,-6.48,;19.35,-7.27,;21.97,-4.16,;23.32,-4.92,;21.95,-2.62,;23.28,-1.83,;24.62,-2.59,;24.64,-4.13,;25.99,-4.88,;26.02,-6.43,;27.32,-4.1,;23.26,-.29,;21.91,.48,;24.59,.51,;24.56,2.05,;23.22,2.81,;23.2,4.36,;24.43,5.27,;23.93,6.74,;22.4,6.71,;21.36,7.83,;19.86,7.49,;19.4,6.03,;20.44,4.91,;21.94,5.24,;25.89,2.84,;27.24,2.09,;25.87,4.39,;27.2,5.17,;28.54,4.42,;27.17,6.71,;25.83,7.47,;28.5,7.49,;28.48,9.04,;27.13,9.79,;27.12,11.33,;25.81,9,;29.81,9.82,;31.16,9.07,;29.79,11.37,;31.11,12.15,;31.09,13.7,;29.74,14.45,;32.42,14.48,;32.4,16.03,;31.04,16.77,;30.81,18.3,;29.43,19.01,;29.68,20.53,;31.2,20.76,;31.9,19.39,;33.73,16.82,;35.07,16.06,;33.7,18.36,;35.03,19.15,;36.38,18.39,;37.7,19.19,;39.05,18.43,;37.68,20.72,;35.01,20.69,;33.66,21.45,;36.34,21.47,;36.31,23.02,;34.97,23.77,;34.95,25.31,;33.61,26.07,;33.58,27.61,;37.64,23.81,;37.62,25.35,;38.99,23.05,;15.34,-28.04,;14,-27.27,;14.01,-25.72,;12.66,-28.04,;12.66,-29.59,;11.61,-28.47,;10.27,-29.23,;10.7,-30.7,;9.35,-29.9,;8.01,-30.66,;7.99,-32.21,;6.68,-29.88,;9.58,-31.73,;10.34,-33.05,;11.83,-32.6,;11.8,-34.15,;10.45,-34.89,;10.41,-36.43,;9.13,-34.09,;12.89,-33.75,;14.23,-33,;13.79,-31.53,;15.11,-32.3,;16.45,-31.52,;17.79,-32.28,;16.45,-29.97,;14.9,-30.48,;14.15,-29.14,;35.27,-34.95,;35.27,-36.49,;36.6,-34.18,;37.94,-34.96,;37.94,-36.49,;39.27,-37.27,;40.6,-36.49,;41.93,-37.27,;41.93,-38.8,;43.27,-39.58,;40.6,-39.58,;39.27,-38.8,;39.27,-34.18,;39.27,-32.65,;40.6,-34.96,;41.93,-34.18,;41.93,-32.65,;43.27,-31.87,;43.27,-30.34,;44.6,-29.56,;44.6,-28.03,;43.27,-27.25,;45.94,-27.25,;43.27,-34.96,;43.27,-36.49,;44.6,-34.18,;45.94,-34.96,;45.94,-36.49,;47.27,-37.27,;47.27,-38.8,;48.61,-36.49,;47.27,-34.18,;47.27,-32.65,;48.61,-34.96,;49.94,-34.18,;49.94,-32.65,;51.27,-31.87,;51.27,-30.34,;52.6,-29.56,;52.6,-28.03,;51.27,-27.25,;53.93,-27.25,;51.27,-34.96,;51.27,-36.49,;52.6,-34.18,;53.93,-34.96,;53.93,-36.49,;55.27,-37.27,;56.61,-36.49,;57.94,-37.27,;57.94,-38.8,;59.27,-39.58,;56.61,-39.58,;55.27,-38.8,;55.27,-34.18,;56.61,-34.96,;55.27,-32.65,)| Show InChI InChI=1S/C147H227N41O40S/c1-11-88(8)126(150)143(221)182-112(71-115(149)192)145(223)188-49-20-27-113(188)142(220)176-102(134(212)180-109(68-91-30-38-97(190)39-31-91)140(218)175-104(26-19-46-163-147(155)156)135(213)178-108(66-86(4)5)139(217)174-103(25-18-45-162-146(153)154)133(211)177-106(129(152)207)67-90-28-36-96(189)37-29-90)24-15-17-43-158-119(196)80-226-62-61-225-59-48-161-132(210)101(170-118(195)76-184-50-52-185(77-123(200)201)54-56-187(79-125(204)205)57-55-186(53-51-184)78-124(202)203)23-14-16-44-159-120(197)82-228-83-121(198)160-47-58-224-60-63-227-81-122(199)165-74-116(193)169-94-34-32-92(33-35-94)131(209)173-105(40-41-114(148)191)136(214)181-110(69-93-72-164-99-22-13-12-21-98(93)99)137(215)168-89(9)130(208)183-127(87(6)7)144(222)166-75-117(194)171-111(70-95-73-157-84-167-95)141(219)179-107(65-85(2)3)138(216)172-100(128(151)206)42-64-229-10/h12-13,21-22,28-39,72-73,84-89,100-113,126-127,164,189-190H,11,14-20,23-27,40-71,74-83,150H2,1-10H3,(H2,148,191)(H2,149,192)(H2,151,206)(H2,152,207)(H,157,167)(H,158,196)(H,159,197)(H,160,198)(H,161,210)(H,165,199)(H,166,222)(H,168,215)(H,169,193)(H,170,195)(H,171,194)(H,172,216)(H,173,209)(H,174,217)(H,175,218)(H,176,220)(H,177,211)(H,178,213)(H,179,219)(H,180,212)(H,181,214)(H,182,221)(H,183,208)(H,200,201)(H,202,203)(H,204,205)(H4,153,154,162)(H4,155,156,163)/t88-,89-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University Curated by ChEMBL					Assay Description Displacement of [125I]-Tyr4-BBN from human GRPR overexpressed in human T47D cells				Bioorg Med Chem Lett 23: 687-92 (2013) Article DOI: 10.1016/j.bmcl.2012.11.110 BindingDB Entry DOI: 10.7270/Q2G16246
					More data for this Ligand-Target Pair