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Compile Data Set for Download or QSAR

Found 732 hits with Last Name = 'schreiber' and Initial = 'sl'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.0890n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50435127
PNG
(CHEMBL2392022)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)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](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)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 |r,wU:130.133,116.125,100.108,84.95,60.71,49.51,30.39,8.17,2.2,138.142,139.145,156.160,176.180,wD:125.129,108.116,95.99,72.84,54.58,41.47,20.28,4.4,145.149,167.171,187.191,(61.16,-21.04,;61.16,-19.5,;62.5,-18.73,;63.84,-19.5,;62.5,-17.19,;61.16,-16.42,;59.83,-17.19,;59.83,-18.73,;58.5,-16.42,;58.5,-14.88,;59.83,-14.11,;61.16,-14.88,;62.5,-14.11,;62.5,-12.57,;63.83,-11.8,;61.16,-11.8,;59.83,-12.57,;57.16,-17.19,;55.83,-16.42,;55.83,-14.88,;54.5,-17.19,;54.5,-18.73,;55.83,-19.5,;57.24,-18.87,;58.27,-20.01,;57.5,-21.34,;55.99,-21.02,;53.17,-16.42,;51.83,-17.19,;51.83,-18.73,;50.5,-16.42,;50.5,-14.88,;51.83,-14.11,;51.83,-12.57,;53.17,-11.8,;53.17,-10.26,;51.83,-9.49,;54.5,-9.49,;49.16,-17.19,;47.83,-16.42,;47.83,-14.88,;46.5,-17.19,;46.49,-18.73,;47.62,-19.78,;47.26,-21.28,;49.09,-19.34,;45.17,-16.42,;43.83,-17.19,;43.83,-18.73,;42.49,-16.42,;42.49,-14.88,;41.16,-17.19,;39.83,-16.42,;39.83,-14.88,;38.49,-17.19,;38.49,-18.73,;39.83,-19.5,;37.16,-16.42,;35.83,-17.19,;35.83,-18.73,;34.49,-16.42,;34.49,-14.88,;35.83,-14.11,;37.16,-14.88,;38.49,-14.11,;38.49,-12.57,;39.83,-11.8,;37.16,-11.8,;35.83,-12.57,;33.16,-17.19,;31.83,-16.42,;31.83,-14.88,;30.49,-17.19,;30.49,-18.73,;31.83,-19.5,;33.15,-18.73,;34.49,-19.5,;34.49,-21.03,;35.83,-21.8,;33.15,-21.8,;31.83,-21.03,;29.15,-16.42,;27.83,-17.19,;27.83,-18.73,;26.49,-16.42,;26.49,-14.88,;27.83,-14.11,;27.83,-12.57,;29.15,-11.8,;29.15,-10.26,;27.83,-9.49,;30.49,-9.49,;25.16,-17.19,;23.83,-16.42,;23.83,-14.88,;22.49,-17.19,;22.49,-18.73,;21.15,-16.42,;19.82,-17.19,;19.82,-18.73,;18.49,-16.42,;18.49,-14.88,;19.73,-13.96,;19.56,-12.43,;21.14,-14.58,;17.16,-17.19,;15.82,-16.42,;15.82,-14.88,;14.49,-17.19,;14.49,-18.73,;15.82,-19.5,;17.16,-18.73,;15.82,-21.04,;13.15,-16.42,;11.82,-17.19,;11.82,-18.73,;10.49,-16.42,;10.49,-14.88,;11.82,-14.11,;11.82,-12.57,;10.49,-11.8,;13.15,-11.8,;9.16,-17.19,;7.82,-16.42,;7.82,-14.88,;6.48,-17.19,;6.48,-18.73,;5.15,-16.42,;3.81,-17.19,;3.81,-18.73,;2.44,-16.49,;2.43,-14.94,;.78,-14.69,;.03,-16.2,;1.22,-17.37,;63.84,-16.42,;63.84,-14.88,;65.17,-17.19,;66.5,-16.42,;66.5,-14.88,;65.17,-14.11,;67.84,-14.11,;67.84,-17.19,;67.84,-18.73,;69.17,-16.42,;70.5,-17.19,;70.5,-18.73,;71.84,-19.5,;71.84,-21.04,;73.17,-21.81,;73.17,-23.35,;71.84,-24.12,;74.5,-24.12,;71.84,-16.42,;71.84,-14.88,;73.17,-17.19,;74.5,-16.42,;74.5,-14.88,;75.84,-14.11,;75.84,-12.57,;77.17,-11.8,;77.17,-10.26,;75.84,-9.49,;78.5,-9.49,;75.84,-17.19,;75.84,-18.73,;77.17,-16.42,;78.5,-17.19,;78.5,-18.73,;79.84,-19.5,;79.84,-21.04,;78.5,-21.81,;81.17,-21.81,;79.84,-16.42,;79.84,-14.88,;81.17,-17.19,;82.5,-16.42,;82.5,-14.88,;83.84,-14.11,;83.84,-12.57,;85.18,-11.8,;85.18,-10.26,;83.84,-9.49,;86.51,-9.49,;83.84,-17.19,;83.84,-18.73,;85.18,-16.42,;86.51,-17.19,;86.51,-18.73,;87.84,-19.5,;89.17,-18.73,;90.5,-19.5,;90.5,-21.03,;91.84,-21.8,;89.17,-21.8,;87.84,-21.03,;87.84,-16.42,;89.17,-17.19,;87.84,-14.88,)|
Show InChI InChI=1S/C125H193N41O33/c1-11-63(6)97(119(198)166-98(67(10)168)120(199)155-82(23-17-49-144-125(136)137)105(184)151-79(20-14-46-141-122(130)131)104(183)154-83(40-42-94(126)173)109(188)152-80(21-15-47-142-123(132)133)106(185)156-85(99(127)178)52-68-24-32-73(169)33-25-68)165-117(196)90(55-71-30-38-76(172)39-31-71)161-115(194)91(56-72-58-138-60-145-72)162-108(187)81(22-16-48-143-124(134)135)153-112(191)87(51-62(4)5)157-102(181)66(9)148-118(197)93(59-167)164-114(193)89(54-70-28-36-75(171)37-29-70)160-113(192)88(53-69-26-34-74(170)35-27-69)159-107(186)78(19-13-45-140-121(128)129)149-100(179)65(8)147-111(190)86(50-61(2)3)158-116(195)92(57-96(176)177)163-110(189)84(41-43-95(174)175)150-101(180)64(7)146-103(182)77-18-12-44-139-77/h24-39,58,60-67,77-93,97-98,139,167-172H,11-23,40-57,59H2,1-10H3,(H2,126,173)(H2,127,178)(H,138,145)(H,146,182)(H,147,190)(H,148,197)(H,149,179)(H,150,180)(H,151,184)(H,152,188)(H,153,191)(H,154,183)(H,155,199)(H,156,185)(H,157,181)(H,158,195)(H,159,186)(H,160,192)(H,161,194)(H,162,187)(H,163,189)(H,164,193)(H,165,196)(H,166,198)(H,174,175)(H,176,177)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t63-,64-,65-,66-,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM85035
PNG
(CAS_65154-06-5 | PAF | bloodplatelet-activatingfac...)
Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O |r|
Show InChI InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
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
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0.210n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156454
PNG
(CHEMBL264100 | des-Arg10-Kallidin)
Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50049949
PNG
((BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH | (b...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Dexamethasone from glucocorticoid receptor in human HeLaS3 cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM82561
PNG
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+
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2.5n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEK293 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50435126
PNG
(CHEMBL2392023)
Show SMILES Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 |r,wU:15.18,8.8,TLB:16:15:11.10:13.14,THB:7:8:11.10:13.14,(27.46,-20.24,;26.34,-19.18,;26.7,-17.68,;25.59,-16.62,;24.1,-17.05,;23.75,-18.55,;24.86,-19.62,;24.5,-21.16,;23.07,-21.75,;21.58,-21.35,;20.1,-21.75,;19.33,-23.08,;20.81,-22.69,;20.81,-21.14,;21.58,-19.81,;22.3,-23.08,;22.89,-24.51,;24.42,-24.71,;25.01,-26.13,;26.53,-26.33,;27.47,-25.11,;26.87,-23.69,;25.35,-23.49,;21.95,-25.73,;20.43,-25.52,;19.49,-26.74,;20.08,-28.17,;21.61,-28.37,;22.54,-27.15,)|
Show InChI InChI=1S/C26H27IN2/c27-22-13-7-8-14-23(22)28-25-21-15-17-29(18-16-21)26(25)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26,28H,15-18H2/t25-,26-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1


(Homo sapiens (Human))
BDBM50435128
PNG
(CHEMBL2391908)
Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.30n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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8.80n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Haloperidol from sigma 1 receptor in human jurkat cells after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM22568
PNG
(1-cyano-3-{2-[({2-[(diaminomethylidene)amino]-1,3-...)
Show SMILES [#6]-[#7]-[#6](-[#7]C#N)=[#7]-[#6]-[#6]-[#16]-[#6]-c1csc(\[#7]=[#6](\[#7])-[#7])n1 |w:6.6|
Show InChI InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
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18n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Aminopotentidine from human recombinant histamine H2 receptor expressed in CHOK1 cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304357
PNG
(4-(4-ethylphenoxy)-butyric acid 6-oxo-6H-benzo[c]c...)
Show SMILES CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1
Show InChI InChI=1S/C25H24O5/c1-2-17-9-11-18(12-10-17)28-15-5-8-24(26)29-19-13-14-21-20-6-3-4-7-22(20)25(27)30-23(21)16-19/h3-4,6-7,9-14,16,24,26H,2,5,8,15H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using NAD+ substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304355
PNG
(3,4,6-trichloro-2-(2,5-dichloro-6-hydroxy-3-methyl...)
Show SMILES Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
Show InChI InChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Mixed inhibition of yeast Hst2 using Acetyl-lysine substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304355
PNG
(3,4,6-trichloro-2-(2,5-dichloro-6-hydroxy-3-methyl...)
Show SMILES Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
Show InChI InChI=1S/C14H9Cl5O2/c1-5-2-9(16)13(20)6(11(5)18)3-7-12(19)8(15)4-10(17)14(7)21/h2,4,20-21H,3H2,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using NAD+ substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304357
PNG
(4-(4-ethylphenoxy)-butyric acid 6-oxo-6H-benzo[c]c...)
Show SMILES CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1
Show InChI InChI=1S/C25H24O5/c1-2-17-9-11-18(12-10-17)28-15-5-8-24(26)29-19-13-14-21-20-6-3-4-7-22(20)25(27)30-23(21)16-19/h3-4,6-7,9-14,16,24,26H,2,5,8,15H2,1H3
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6.30E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304354
PNG
(3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid...)
Show SMILES OC(=O)CCN1Cc2ccccc2C1=O
Show InChI InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
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3.00E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using NAD+ substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304354
PNG
(3-(1-Oxo-1,3-dihydro-isoindol-2-yl)-propionic acid...)
Show SMILES OC(=O)CCN1Cc2ccccc2C1=O
Show InChI InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
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3.90E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304351
PNG
(6-methoxy-1-(3-methoxy-prop-1-ynyl)-2-methyl-1,2,3...)
Show SMILES COCC#CC1N(C)CCc2cc(OC)c(O)cc12
Show InChI InChI=1S/C15H19NO3/c1-16-7-6-11-9-15(19-3)14(17)10-12(11)13(16)5-4-8-18-2/h9-10,13,17H,6-8H2,1-3H3
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4.20E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Mixed inhibition of yeast Hst2 using NAD+ substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
NAD-dependent deacetylase HST2


(Saccharomyces cerevisiae)
BDBM50304351
PNG
(6-methoxy-1-(3-methoxy-prop-1-ynyl)-2-methyl-1,2,3...)
Show SMILES COCC#CC1N(C)CCc2cc(OC)c(O)cc12
Show InChI InChI=1S/C15H19NO3/c1-16-7-6-11-9-15(19-3)14(17)10-12(11)13(16)5-4-8-18-2/h9-10,13,17H,6-8H2,1-3H3
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4.30E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50435127
PNG
(CHEMBL2392022)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)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](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)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 |r,wU:130.133,116.125,100.108,84.95,60.71,49.51,30.39,8.17,2.2,138.142,139.145,156.160,176.180,wD:125.129,108.116,95.99,72.84,54.58,41.47,20.28,4.4,145.149,167.171,187.191,(61.16,-21.04,;61.16,-19.5,;62.5,-18.73,;63.84,-19.5,;62.5,-17.19,;61.16,-16.42,;59.83,-17.19,;59.83,-18.73,;58.5,-16.42,;58.5,-14.88,;59.83,-14.11,;61.16,-14.88,;62.5,-14.11,;62.5,-12.57,;63.83,-11.8,;61.16,-11.8,;59.83,-12.57,;57.16,-17.19,;55.83,-16.42,;55.83,-14.88,;54.5,-17.19,;54.5,-18.73,;55.83,-19.5,;57.24,-18.87,;58.27,-20.01,;57.5,-21.34,;55.99,-21.02,;53.17,-16.42,;51.83,-17.19,;51.83,-18.73,;50.5,-16.42,;50.5,-14.88,;51.83,-14.11,;51.83,-12.57,;53.17,-11.8,;53.17,-10.26,;51.83,-9.49,;54.5,-9.49,;49.16,-17.19,;47.83,-16.42,;47.83,-14.88,;46.5,-17.19,;46.49,-18.73,;47.62,-19.78,;47.26,-21.28,;49.09,-19.34,;45.17,-16.42,;43.83,-17.19,;43.83,-18.73,;42.49,-16.42,;42.49,-14.88,;41.16,-17.19,;39.83,-16.42,;39.83,-14.88,;38.49,-17.19,;38.49,-18.73,;39.83,-19.5,;37.16,-16.42,;35.83,-17.19,;35.83,-18.73,;34.49,-16.42,;34.49,-14.88,;35.83,-14.11,;37.16,-14.88,;38.49,-14.11,;38.49,-12.57,;39.83,-11.8,;37.16,-11.8,;35.83,-12.57,;33.16,-17.19,;31.83,-16.42,;31.83,-14.88,;30.49,-17.19,;30.49,-18.73,;31.83,-19.5,;33.15,-18.73,;34.49,-19.5,;34.49,-21.03,;35.83,-21.8,;33.15,-21.8,;31.83,-21.03,;29.15,-16.42,;27.83,-17.19,;27.83,-18.73,;26.49,-16.42,;26.49,-14.88,;27.83,-14.11,;27.83,-12.57,;29.15,-11.8,;29.15,-10.26,;27.83,-9.49,;30.49,-9.49,;25.16,-17.19,;23.83,-16.42,;23.83,-14.88,;22.49,-17.19,;22.49,-18.73,;21.15,-16.42,;19.82,-17.19,;19.82,-18.73,;18.49,-16.42,;18.49,-14.88,;19.73,-13.96,;19.56,-12.43,;21.14,-14.58,;17.16,-17.19,;15.82,-16.42,;15.82,-14.88,;14.49,-17.19,;14.49,-18.73,;15.82,-19.5,;17.16,-18.73,;15.82,-21.04,;13.15,-16.42,;11.82,-17.19,;11.82,-18.73,;10.49,-16.42,;10.49,-14.88,;11.82,-14.11,;11.82,-12.57,;10.49,-11.8,;13.15,-11.8,;9.16,-17.19,;7.82,-16.42,;7.82,-14.88,;6.48,-17.19,;6.48,-18.73,;5.15,-16.42,;3.81,-17.19,;3.81,-18.73,;2.44,-16.49,;2.43,-14.94,;.78,-14.69,;.03,-16.2,;1.22,-17.37,;63.84,-16.42,;63.84,-14.88,;65.17,-17.19,;66.5,-16.42,;66.5,-14.88,;65.17,-14.11,;67.84,-14.11,;67.84,-17.19,;67.84,-18.73,;69.17,-16.42,;70.5,-17.19,;70.5,-18.73,;71.84,-19.5,;71.84,-21.04,;73.17,-21.81,;73.17,-23.35,;71.84,-24.12,;74.5,-24.12,;71.84,-16.42,;71.84,-14.88,;73.17,-17.19,;74.5,-16.42,;74.5,-14.88,;75.84,-14.11,;75.84,-12.57,;77.17,-11.8,;77.17,-10.26,;75.84,-9.49,;78.5,-9.49,;75.84,-17.19,;75.84,-18.73,;77.17,-16.42,;78.5,-17.19,;78.5,-18.73,;79.84,-19.5,;79.84,-21.04,;78.5,-21.81,;81.17,-21.81,;79.84,-16.42,;79.84,-14.88,;81.17,-17.19,;82.5,-16.42,;82.5,-14.88,;83.84,-14.11,;83.84,-12.57,;85.18,-11.8,;85.18,-10.26,;83.84,-9.49,;86.51,-9.49,;83.84,-17.19,;83.84,-18.73,;85.18,-16.42,;86.51,-17.19,;86.51,-18.73,;87.84,-19.5,;89.17,-18.73,;90.5,-19.5,;90.5,-21.03,;91.84,-21.8,;89.17,-21.8,;87.84,-21.03,;87.84,-16.42,;89.17,-17.19,;87.84,-14.88,)|
Show InChI InChI=1S/C125H193N41O33/c1-11-63(6)97(119(198)166-98(67(10)168)120(199)155-82(23-17-49-144-125(136)137)105(184)151-79(20-14-46-141-122(130)131)104(183)154-83(40-42-94(126)173)109(188)152-80(21-15-47-142-123(132)133)106(185)156-85(99(127)178)52-68-24-32-73(169)33-25-68)165-117(196)90(55-71-30-38-76(172)39-31-71)161-115(194)91(56-72-58-138-60-145-72)162-108(187)81(22-16-48-143-124(134)135)153-112(191)87(51-62(4)5)157-102(181)66(9)148-118(197)93(59-167)164-114(193)89(54-70-28-36-75(171)37-29-70)160-113(192)88(53-69-26-34-74(170)35-27-69)159-107(186)78(19-13-45-140-121(128)129)149-100(179)65(8)147-111(190)86(50-61(2)3)158-116(195)92(57-96(176)177)163-110(189)84(41-43-95(174)175)150-101(180)64(7)146-103(182)77-18-12-44-139-77/h24-39,58,60-67,77-93,97-98,139,167-172H,11-23,40-57,59H2,1-10H3,(H2,126,173)(H2,127,178)(H,138,145)(H,146,182)(H,147,190)(H,148,197)(H,149,179)(H,150,180)(H,151,184)(H,152,188)(H,153,191)(H,154,183)(H,155,199)(H,156,185)(H,157,181)(H,158,195)(H,159,186)(H,160,192)(H,161,194)(H,162,187)(H,163,189)(H,164,193)(H,165,196)(H,166,198)(H,174,175)(H,176,177)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t63-,64-,65-,66-,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
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
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n/an/a 0.220n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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n/an/a 0.25n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM85035
PNG
(CAS_65154-06-5 | PAF | bloodplatelet-activatingfac...)
Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O |r|
Show InChI InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188514
PNG
(4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(c1[C@]2(C)c1ccccc1)C(F)(F)F |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-18(2)9-12-14(13(27)10-18)19(3,11-7-5-4-6-8-11)15-16(20(21,22)23)25-26-17(15)24-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/s2
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n/an/a 0.400n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.600n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156454
PNG
(CHEMBL264100 | des-Arg10-Kallidin)
Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM25142
PNG
((3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1
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n/an/a 1n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 1.80n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50049949
PNG
((BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH | (b...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50342750
PNG
(CHEMBL1771484 | N,8-dihydroxy-8-(2-(4-(prop-2-ynyl...)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1ccc(OCC#C)cc1 |w:14.14|
Show InChI InChI=1S/C18H23N3O4/c1-2-13-25-16-11-9-15(10-12-16)14-19-20-17(22)7-5-3-4-6-8-18(23)21-24/h1,9-12,14,24H,3-8,13H2,(H,20,22)(H,21,23)
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n/an/a 2.10n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50036307
PNG
(CHEMBL3353069)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
Show InChI InChI=1S/C28H38N2O10/c1-33-21-15-19(16-22(34-2)25(21)37-5)27(31)39-13-11-29-7-9-30(10-8-29)12-14-40-28(32)20-17-23(35-3)26(38-6)24(18-20)36-4/h15-18H,7-14H2,1-6H3
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n/an/a 2.80n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay


Bioorg Med Chem Lett 24: 5801-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.026
BindingDB Entry DOI: 10.7270/Q26M38FZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188512
PNG
((R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluorom...)
Show SMILES COc1ccccc1[C@H]1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |r,c:13|
Show InChI InChI=1/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)/t14-/s2
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n/an/a 3n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50342750
PNG
(CHEMBL1771484 | N,8-dihydroxy-8-(2-(4-(prop-2-ynyl...)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1ccc(OCC#C)cc1 |w:14.14|
Show InChI InChI=1S/C18H23N3O4/c1-2-13-25-16-11-9-15(10-12-16)14-19-20-17(22)7-5-3-4-6-8-18(23)21-24/h1,9-12,14,24H,3-8,13H2,(H,20,22)(H,21,23)
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n/an/a 3.10n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50036309
PNG
(CHEMBL3353072)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)OCCCCN1CC(C)N(CCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1C
Show InChI InChI=1/C34H50N2O10/c1-23-21-36(14-10-12-16-46-34(38)26-19-29(41-5)32(44-8)30(20-26)42-6)24(2)22-35(23)13-9-11-15-45-33(37)25-17-27(39-3)31(43-7)28(18-25)40-4/h17-20,23-24H,9-16,21-22H2,1-8H3
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n/an/a 3.20n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay


Bioorg Med Chem Lett 24: 5801-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.026
BindingDB Entry DOI: 10.7270/Q26M38FZ
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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n/an/a 3.30n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192712
PNG
(HG-9-91-01 (1))
Show SMILES COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(cc3)N3CCN(C)CC3)ncn2)c(OC)c1
Show InChI InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
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n/an/a 3.5n/an/an/an/a8.0n/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50435126
PNG
(CHEMBL2392023)
Show SMILES Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 |r,wU:15.18,8.8,TLB:16:15:11.10:13.14,THB:7:8:11.10:13.14,(27.46,-20.24,;26.34,-19.18,;26.7,-17.68,;25.59,-16.62,;24.1,-17.05,;23.75,-18.55,;24.86,-19.62,;24.5,-21.16,;23.07,-21.75,;21.58,-21.35,;20.1,-21.75,;19.33,-23.08,;20.81,-22.69,;20.81,-21.14,;21.58,-19.81,;22.3,-23.08,;22.89,-24.51,;24.42,-24.71,;25.01,-26.13,;26.53,-26.33,;27.47,-25.11,;26.87,-23.69,;25.35,-23.49,;21.95,-25.73,;20.43,-25.52,;19.49,-26.74,;20.08,-28.17,;21.61,-28.37,;22.54,-27.15,)|
Show InChI InChI=1S/C26H27IN2/c27-22-13-7-8-14-23(22)28-25-21-15-17-29(18-16-21)26(25)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26,28H,15-18H2/t25-,26-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188514
PNG
(4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(c1[C@]2(C)c1ccccc1)C(F)(F)F |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-18(2)9-12-14(13(27)10-18)19(3,11-7-5-4-6-8-11)15-16(20(21,22)23)25-26-17(15)24-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/s2
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n/an/a 4n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



Broad Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


ACS Med Chem Lett 7: 1112-1117 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00316
BindingDB Entry DOI: 10.7270/Q2TM7D4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Dexamethasone from glucocorticoid receptor in human HeLaS3 cells after 2 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50036311
PNG
(CHEMBL3353074)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
Show InChI InChI=1S/C30H42N2O10/c1-35-23-17-21(18-24(36-2)27(23)39-5)29(33)41-15-8-11-31-9-7-10-32(13-12-31)14-16-42-30(34)22-19-25(37-3)28(40-6)26(20-22)38-4/h17-20H,7-16H2,1-6H3
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n/an/a 4.60n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay


Bioorg Med Chem Lett 24: 5801-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.026
BindingDB Entry DOI: 10.7270/Q26M38FZ
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)
BDBM50069751
PNG
(CHEMBL2356114)
Show SMILES C[C@@H](N(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in uptake of [3H]CE from [3H]CE-HDL by by liquid scintillation count...


Bioorg Med Chem Lett 25: 2594-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.074
BindingDB Entry DOI: 10.7270/Q25Q4XTV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188515
PNG
((S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1 |r,c:6|
Show InChI InChI=1/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/s2
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n/an/a 5n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Scavenger receptor class B member 1


(Mus musculus)
BDBM50069751
PNG
(CHEMBL2356114)
Show SMILES C[C@@H](N(C1CCCCC1)C(=O)Cn1nnc(n1)-c1ccc2OCOc2c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of [3H]cholesteryl ester uptake into cells after 2 to 3 hrs by liquid sci...


Bioorg Med Chem Lett 25: 2100-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.073
BindingDB Entry DOI: 10.7270/Q2P84DKP
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192714
PNG
(YKL-05-095 (3))
Show SMILES COc1ccc(nc1)N1C(=O)N(Cc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12)c1c(C)cccc1Cl
Show InChI InChI=1S/C30H31ClN8O2/c1-20-5-4-6-25(31)27(20)38-19-21-17-33-29(34-22-7-9-23(10-8-22)37-15-13-36(2)14-16-37)35-28(21)39(30(38)40)26-12-11-24(41-3)18-32-26/h4-12,17-18H,13-16,19H2,1-3H3,(H,33,34,35)
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n/an/a 6n/an/an/an/a8.0n/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1


(Homo sapiens (Human))
BDBM50435128
PNG
(CHEMBL2391908)
Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.025
BindingDB Entry DOI: 10.7270/Q2P55PWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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