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PubMed code 23265893

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
GRPR


(Homo sapiens (Human))
BDBM85484
PNG
(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
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
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Displacement of [125I]-NPY from Y1 receptor in human MCF7 cells in presence of 1 uM BBN


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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85484
PNG
(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
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
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.70n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Displacement of [125I]-NPY from Y1 receptor in human MCF7 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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50425232
PNG
(CHEMBL2314836)
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)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CC1)C(O)=O
Show InChI InChI=1/C73H118N22O19/c1-5-44(4)62(75)69(111)90-55(38-57(74)98)70(112)95-26-10-14-56(95)68(110)87-51(71(113)114)11-6-7-23-81-58(99)39-91-27-28-92(30-32-94(42-61(103)104)34-33-93(31-29-91)41-60(101)102)40-59(100)84-54(37-46-17-21-48(97)22-18-46)67(109)86-50(13-9-25-83-73(79)80)65(107)89-53(35-43(2)3)66(108)85-49(12-8-24-82-72(77)78)64(106)88-52(63(76)105)36-45-15-19-47(96)20-16-45/h15-22,43-44,49-56,62,96-97H,5-14,23-42,75H2,1-4H3,(H2,74,98)(H2,76,105)(H,81,99)(H,84,100)(H,85,108)(H,86,109)(H,87,110)(H,88,106)(H,89,107)(H,90,111)(H,101,102)(H,103,104)(H,113,114)(H4,77,78,82)(H4,79,80,83)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,62-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Displacement of [125I]-NPY from Y1 receptor in human MCF7 cells in presence of 1 uM BBN


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
GRPR


(Homo sapiens (Human))
BDBM50425231
PNG
(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
Show InChI InChI=1/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-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50425231
PNG
(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
Show InChI InChI=1/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-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 74n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to Y1 receptor in human SK-N-MC 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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50425231
PNG
(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
Show InChI InChI=1/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-/s2
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n/an/a 80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Displacement of [125I]-NPY from Y1 receptor in human MCF7 cells in presence of 1 uM BBN


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
* indicates data uncertainty>20%