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Compile Data Set for Download or QSAR

Found 309 hits with Last Name = 'shimizu' and Initial = 'm'   
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
Glutamate receptor 3


(RAT)		BDBM50289498
PNG
(3-Hydroxy-6-nitro-7-sulfamoyl-benzo[f]quinoxalin-2...)
Show SMILES NS(=O)(=O)c1cccc2c1c(cc1[n-]c(=[OH+])c(=O)[n-]c21)[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H4,13,14,15,17,18,21,22)/p-1
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 60n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor 3


(RAT)		BDBM84949
PNG
(CAS_3035216 | NSC_3035216 | YM90k)
Show SMILES ON(O)c1cc2=NC(=O)C(=O)N=c2cc1-n1ccnc1 |c:11,t:5|
Show InChI InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5,19-20H
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 84n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50050449
PNG
(6-Methoxy-7-nitro-1,4-dihydro-pyrido[2,3-b]pyrazin...)
Show SMILES COc1nc2[nH]c(=O)c(=[OH+])[n-]c2cc1[N+]([O-])=O
Show InChI InChI=1S/C8H6N4O5/c1-17-8-4(12(15)16)2-3-5(11-8)10-7(14)6(13)9-3/h2H,1H3,(H2,9,10,11,13,14)
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 370n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of the specific binding of [3H]-Gly to N-methyl-D-aspartate glutamate receptor 1 in rat whole brain m...

J Med Chem 39: 1331-8 (1996)


Article DOI: 10.1021/jm950304+
BindingDB Entry DOI: 10.7270/Q2RN36XQ
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 1


(RAT)		BDBM50289504
PNG
(7-Cyano-3-hydroxy-6-nitro-quinoxalin-2-ol anion | ...)
Show SMILES [O-][N+](=O)c1cc2[n-]c(=[OH+])c(=O)[n-]c2cc1C#N
Show InChI InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H2,11,12,14,15)/p-1
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 1.80E+3n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 1


(RAT)		BDBM84949
PNG
(CAS_3035216 | NSC_3035216 | YM90k)
Show SMILES ON(O)c1cc2=NC(=O)C(=O)N=c2cc1-n1ccnc1 |c:11,t:5|
Show InChI InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5,19-20H
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 2.20E+3n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50131270
PNG
(2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]prop...)
Show SMILES CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
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 2.30E+3n/an/an/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CES2 assessed as compound hydrolysis

Drug Metab Dispos 40: 1080-4 (2012)


Article DOI: 10.1124/dmd.112.044537
BindingDB Entry DOI: 10.7270/Q2B56MGF
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, kainate 1


(RAT)		BDBM50289498
PNG
(3-Hydroxy-6-nitro-7-sulfamoyl-benzo[f]quinoxalin-2...)
Show SMILES NS(=O)(=O)c1cccc2c1c(cc1[n-]c(=[OH+])c(=O)[n-]c21)[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H4,13,14,15,17,18,21,22)/p-1
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 4.10E+3n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50053571
PNG
(1-Hydroxy-7-imidazol-1-yl-6-nitro-1,4-dihydro-quin...)
Show SMILES On1c2cc(c(cc2[nH]c(=O)c1=O)[N+]([O-])=O)-n1ccnc1
Show InChI InChI=1S/C11H7N5O5/c17-10-11(18)15(19)7-4-8(14-2-1-12-5-14)9(16(20)21)3-6(7)13-10/h1-5,19H,(H,13,17)
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 4.20E+3n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards glycine binding site on NMDA receptor was determined in rat whole brain membrane using strychnine-insensitiv...

J Med Chem 39: 3971-9 (1996)


Article DOI: 10.1021/jm960387+
BindingDB Entry DOI: 10.7270/Q2BZ655Z
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50289504
PNG
(7-Cyano-3-hydroxy-6-nitro-quinoxalin-2-ol anion | ...)
Show SMILES [O-][N+](=O)c1cc2[n-]c(=[OH+])c(=O)[n-]c2cc1C#N
Show InChI InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H2,11,12,14,15)/p-1
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 5.60E+3n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50050450
PNG
(6,7-Dinitro-1,4-dihydro-pyrido[2,3-b]pyrazine-2,3-...)
Show SMILES [O-][N+](=O)c1cc2[n-]c(=[OH+])c(=[OH+])[n-]c2nc1[N+]([O-])=O
Show InChI InChI=1S/C7H3N5O6/c13-6-7(14)10-4-2(8-6)1-3(11(15)16)5(9-4)12(17)18/h1H,(H2,8,9,10,13,14)
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 8.00E+3n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of the specific binding of [3H]-Gly to N-methyl-D-aspartate glutamate receptor 1 in rat whole brain m...

J Med Chem 39: 1331-8 (1996)


Article DOI: 10.1021/jm950304+
BindingDB Entry DOI: 10.7270/Q2RN36XQ
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM84949
PNG
(CAS_3035216 | NSC_3035216 | YM90k)
Show SMILES ON(O)c1cc2=NC(=O)C(=O)N=c2cc1-n1ccnc1 |c:11,t:5|
Show InChI InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5,19-20H
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>1.00E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM84949
PNG
(CAS_3035216 | NSC_3035216 | YM90k)
Show SMILES ON(O)c1cc2=NC(=O)C(=O)N=c2cc1-n1ccnc1 |c:11,t:5|
Show InChI InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5,19-20H
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>1.00E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50289498
PNG
(3-Hydroxy-6-nitro-7-sulfamoyl-benzo[f]quinoxalin-2...)
Show SMILES NS(=O)(=O)c1cccc2c1c(cc1[n-]c(=[OH+])c(=O)[n-]c21)[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H4,13,14,15,17,18,21,22)/p-1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50289504
PNG
(7-Cyano-3-hydroxy-6-nitro-quinoxalin-2-ol anion | ...)
Show SMILES [O-][N+](=O)c1cc2[n-]c(=[OH+])c(=O)[n-]c2cc1C#N
Show InChI InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H2,11,12,14,15)/p-1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50289498
PNG
(3-Hydroxy-6-nitro-7-sulfamoyl-benzo[f]quinoxalin-2...)
Show SMILES NS(=O)(=O)c1cccc2c1c(cc1[n-]c(=[OH+])c(=O)[n-]c21)[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H4,13,14,15,17,18,21,22)/p-1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 84-92 (1996)


BindingDB Entry DOI: 10.7270/Q2BV7F5M
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50030674
PNG
(6-(1H-1-imidazolyl)-7-nitro-1,2,3,4-tetrahydro-2,3...)
Show SMILES [O-][N+](=O)c1cc2[n-]c(=[OH+])c(=[OH+])[n-]c2cc1-n1ccnc1
Show InChI InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5H,(H2,13,14,17,18)
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 3.70E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards glycine binding site on NMDA receptor was determined in rat whole brain membrane using strychnine-insensitiv...

J Med Chem 39: 3971-9 (1996)


Article DOI: 10.1021/jm960387+
BindingDB Entry DOI: 10.7270/Q2BZ655Z
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)		BDBM50207594
PNG
(2,3-Dihydroxy-6-nitro-benzo[f]quinoxaline-7-sulfon...)
Show SMILES NS(=O)(=O)c1cccc2c1c(cc1[nH]c(=O)c(=O)[nH]c21)[N+]([O-])=O
Show InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
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>1.00E+5n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards glycine binding site on NMDA receptor was determined in rat whole brain membrane using strychnine-insensitiv...

J Med Chem 39: 3971-9 (1996)


Article DOI: 10.1021/jm960387+
BindingDB Entry DOI: 10.7270/Q2BZ655Z
More data for this
Ligand-Target Pair
Parathyroid hormone/parathyroid hormone-related peptide receptor


(Homo sapiens (Human))		BDBM50318885
PNG
(CHEMBL525610 | teriparatide)
Show SMILES [H][C@](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199)/t96-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of 125I-PTH (1 to 15 residues) from human PTHR1 expressed in African green monkey COS7 cell membranes at 300 uM after 90 mins by gamma c...

J Med Chem 61: 5949-5962 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00182
BindingDB Entry DOI: 10.7270/Q2ZC85GG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327443
PNG
(N-{3-[(1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-y...)
Show SMILES CCC1([C@H]2CNC[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C16H22N2O2S/c1-2-16(14-9-17-10-15(14)16)11-4-3-5-12(8-11)18-21(19,20)13-6-7-13/h3-5,8,13-15,17-18H,2,6-7,9-10H2,1H3/t14-,15+,16?
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n/an/a 1.30n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327428
PNG
( N-(3-{(1R,5S,6r)-3-[3-(4,4-difluoro-1-methoxycycl...)
Show SMILES CCC1([C@H]2CN(CCCC3(CCC(F)(F)CC3)OC)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C26H38F2N2O3S/c1-3-26(19-6-4-7-20(16-19)29-34(31,32)21-8-9-21)22-17-30(18-23(22)26)15-5-10-24(33-2)11-13-25(27,28)14-12-24/h4,6-7,16,21-23,29H,3,5,8-15,17-18H2,1-2H3/t22-,23+,26?
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n/an/a 1.30n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327436
PNG
(N-(3-{(1R,5S,6r)-3-[3-(1-ethoxy-4,4-difluorocycloh...)
Show SMILES CCOC1(CCCN2C[C@H]3[C@@H](C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)CCC(F)(F)CC1
Show InChI InChI=1S/C27H40F2N2O3S/c1-3-27(20-7-5-8-21(17-20)30-35(32,33)22-9-10-22)23-18-31(19-24(23)27)16-6-11-25(34-4-2)12-14-26(28,29)15-13-25/h5,7-8,17,22-24,30H,3-4,6,9-16,18-19H2,1-2H3/t23-,24+,27?
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SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327429
PNG
(N-(3-{(1R,5S,6r)-3-[3-(4,4-difluoropiperidin-1-yl)...)
Show SMILES CCC1([C@H]2CN(CCCN3CCC(F)(F)CC3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C24H35F2N3O2S/c1-2-24(18-5-3-6-19(15-18)27-32(30,31)20-7-8-20)21-16-29(17-22(21)24)12-4-11-28-13-9-23(25,26)10-14-28/h3,5-6,15,20-22,27H,2,4,7-14,16-17H2,1H3/t21-,22+,24?
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n/an/a 1.40n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50288232
PNG
(2-[2-(carboxymethoxy)-4-(2-{4H,5H,6H,7H-thieno[2,3...)
Show SMILES OC(=O)COc1ccc(cc1OCC(O)=O)C(=O)CNC(=O)c1cc2CCNCc2s1
Show InChI InChI=1S/C20H20N2O8S/c23-13(7-22-20(28)16-6-12-3-4-21-8-17(12)31-16)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin binding to GPIIb/IIIIa Vitronectin receptor

Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327423
PNG
( N-(3-{(1R,5S,6r)-6-ethyl-3-[(2-hydroxy-2,3-dihydr...)
Show SMILES CCC1([C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C26H32N2O3S/c1-2-26(20-8-5-9-21(12-20)27-32(30,31)22-10-11-22)23-15-28(16-24(23)26)17-25(29)13-18-6-3-4-7-19(18)14-25/h3-9,12,22-24,27,29H,2,10-11,13-17H2,1H3/t23-,24+,26?
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n/an/a 1.5n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327426
PNG
(N-(3-{(1R,5S,6r)-3-[3-(4,4-difluorocyclohexyl)prop...)
Show SMILES CCC1([C@H]2CN(CCCC3CCC(F)(F)CC3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C25H36F2N2O2S/c1-2-25(19-6-3-7-20(15-19)28-32(30,31)21-8-9-21)22-16-29(17-23(22)25)14-4-5-18-10-12-24(26,27)13-11-18/h3,6-7,15,18,21-23,28H,2,4-5,8-14,16-17H2,1H3/t22-,23+,25?
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SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327427
PNG
(N-(3-{(1R,5S,6r)-3-[3-(4,4-difluorocyclohexyl)prop...)
Show SMILES CCC1([C@H]2CN(CCCC3CCC(F)(F)CC3)C[C@@H]12)c1cc(NS(=O)(=O)C2CC2)ccc1F
Show InChI InChI=1S/C25H35F3N2O2S/c1-2-25(20-14-18(5-8-23(20)26)29-33(31,32)19-6-7-19)21-15-30(16-22(21)25)13-3-4-17-9-11-24(27,28)12-10-17/h5,8,14,17,19,21-22,29H,2-4,6-7,9-13,15-16H2,1H3/t21-,22+,25?
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n/an/a 1.60n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327437
PNG
(N-(3-{(1R,5S,6r)-3-[3-(4,4-difluoropiperidin-1-yl)...)
Show SMILES CCC1([C@H]2CN(CCCN3CCC(F)(F)CC3)C[C@@H]12)c1cc(NS(=O)(=O)C2CC2)ccc1F
Show InChI InChI=1S/C24H34F3N3O2S/c1-2-24(19-14-17(4-7-22(19)25)28-33(31,32)18-5-6-18)20-15-30(16-21(20)24)11-3-10-29-12-8-23(26,27)9-13-29/h4,7,14,18,20-21,28H,2-3,5-6,8-13,15-16H2,1H3/t20-,21+,24?
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n/an/a 1.70n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327424
PNG
(N-(3-{(1R,5S,6r)-6-ethyl-3-[(2-hydroxy-2,3-dihydro...)
Show SMILES CCC1([C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1cc(NS(=O)(=O)C2CC2)ccc1F
Show InChI InChI=1S/C26H31FN2O3S/c1-2-26(21-11-19(7-10-24(21)27)28-33(31,32)20-8-9-20)22-14-29(15-23(22)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-7,10-11,20,22-23,28,30H,2,8-9,12-16H2,1H3/t22-,23+,26?
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n/an/a 2n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327431
PNG
(N-(3-{(1R,5S,6r)-3-[3-(3,3-difluoropyrrolidin-1-yl...)
Show SMILES CCC1([C@H]2CN(CCCN3CCC(F)(F)C3)C[C@@H]12)c1cc(NS(=O)(=O)C2CC2)ccc1F
Show InChI InChI=1S/C23H32F3N3O2S/c1-2-23(18-12-16(4-7-21(18)24)27-32(30,31)17-5-6-17)19-13-29(14-20(19)23)10-3-9-28-11-8-22(25,26)15-28/h4,7,12,17,19-20,27H,2-3,5-6,8-11,13-15H2,1H3/t19-,20+,23?
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SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327433
PNG
(N-(3-{(1R,5S,6r)-6-ethyl-3-[(2-methoxy-2,3-dihydro...)
Show SMILES CCC1([C@H]2CN(CC3(Cc4ccccc4C3)OC)C[C@@H]12)c1cc(NS(=O)(=O)C2CC2)ccc1F
Show InChI InChI=1S/C27H33FN2O3S/c1-3-27(22-12-20(8-11-25(22)28)29-34(31,32)21-9-10-21)23-15-30(16-24(23)27)17-26(33-2)13-18-6-4-5-7-19(18)14-26/h4-8,11-12,21,23-24,29H,3,9-10,13-17H2,1-2H3/t23-,24+,27?
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n/an/a 2.80n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327430
PNG
(N-(3-{(1R,5S,6r)-3-[3-(3,3-difluoropyrrolidin-1-yl...)
Show SMILES CCC1([C@H]2CN(CCCN3CCC(F)(F)C3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C23H33F2N3O2S/c1-2-23(17-5-3-6-18(13-17)26-31(29,30)19-7-8-19)20-14-28(15-21(20)23)11-4-10-27-12-9-22(24,25)16-27/h3,5-6,13,19-21,26H,2,4,7-12,14-16H2,1H3/t20-,21+,23?
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n/an/a 2.90n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50292705
PNG
((25R)-25-Adamantyl-1alpha,25-dihydroxy-2-methylene...)
Show SMILES [#6]-[#6@@H](\[#6]=[#6]\[#6]-[#6@@H](-[#8])C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r,TLB:10:11:9.8.14:15,THB:12:11:8:14.13.15,12:13:10.11.16:8,10:9:11.16.12:15|
Show InChI InChI=1S/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25?,26?,27?,29+,30-,31+,32+,33+,34+,35?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Antagonist activity at VDR expressed in COS7 cells assessed as inhibition of 1,25-Dihydroxyvitamin D3-induced response by transient transcription ass...

J Med Chem 51: 5320-9 (2008)


Article DOI: 10.1021/jm8004477
BindingDB Entry DOI: 10.7270/Q28C9W2Z
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327438
PNG
(N-(3-{(1R,5S,6r)-3-[3-(3,3-difluoropiperidin-1-yl)...)
Show SMILES CCC1([C@H]2CN(CCCN3CCCC(F)(F)C3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C24H35F2N3O2S/c1-2-24(18-6-3-7-19(14-18)27-32(30,31)20-8-9-20)21-15-29(16-22(21)24)13-5-12-28-11-4-10-23(25,26)17-28/h3,6-7,14,20-22,27H,2,4-5,8-13,15-17H2,1H3/t21-,22+,24?
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SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327432
PNG
(N-(3-{(1R,5S,6r)-6-ethyl-3-[(2-hydroxy-2,3-dihydro...)
Show SMILES CCC1([C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1cc(F)cc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C26H31FN2O3S/c1-2-26(19-9-20(27)11-21(10-19)28-33(31,32)22-7-8-22)23-14-29(15-24(23)26)16-25(30)12-17-5-3-4-6-18(17)13-25/h3-6,9-11,22-24,28,30H,2,7-8,12-16H2,1H3/t23-,24+,26?
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n/an/a 3.20n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327425
PNG
(N-(3-{(1R,5S,6r)-6-ethyl-3-[(2-methoxy-2,3-dihydro...)
Show SMILES CCC1([C@H]2CN(CC3(Cc4ccccc4C3)OC)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C27H34N2O3S/c1-3-27(21-9-6-10-22(13-21)28-33(30,31)23-11-12-23)24-16-29(17-25(24)27)18-26(32-2)14-19-7-4-5-8-20(19)15-26/h4-10,13,23-25,28H,3,11-12,14-18H2,1-2H3/t24-,25+,27?
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n/an/a 3.60n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327435
PNG
(N-(3-{(1R,5S,6r)-3-[(2-ethoxy-2,3-dihydro-1H-inden...)
Show SMILES CCOC1(CN2C[C@H]3[C@@H](C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)Cc2ccccc2C1
Show InChI InChI=1S/C28H36N2O3S/c1-3-28(22-10-7-11-23(14-22)29-34(31,32)24-12-13-24)25-17-30(18-26(25)28)19-27(33-4-2)15-20-8-5-6-9-21(20)16-27/h5-11,14,24-26,29H,3-4,12-13,15-19H2,1-2H3/t25-,26+,28?
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n/an/a 4.10n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327442
PNG
(N-(3-{(1R,5S,6r)-3-[(5,6-difluoro-2-hydroxy-2,3-di...)
Show SMILES CCC1([C@H]2CN(CC3(O)Cc4cc(F)c(F)cc4C3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C26H30F2N2O3S/c1-2-26(18-4-3-5-19(10-18)29-34(32,33)20-6-7-20)21-13-30(14-22(21)26)15-25(31)11-16-8-23(27)24(28)9-17(16)12-25/h3-5,8-10,20-22,29,31H,2,6-7,11-15H2,1H3/t21-,22+,26?
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US Patent
n/an/a 4.10n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466366
PNG
(CHEMBL4286190)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc2ccccc2F)cc1
Show InChI InChI=1S/C26H27FN2O4S/c1-4-34(32,33)21-15-9-18(10-16-21)17-24(30)28-20-13-11-19(12-14-20)26(2,3)25(31)29-23-8-6-5-7-22(23)27/h5-16H,4,17H2,1-3H3,(H,28,30)(H,29,31)
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n/an/a 4.40n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay

Bioorg Med Chem Lett 28: 3549-3553 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.032
BindingDB Entry DOI: 10.7270/Q2H997XS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327441
PNG
(N-(3-{(1R,5S,6r)-3-[(2-hydroxy-2,3-dihydro-1H-inde...)
Show SMILES OC1(CN2C[C@H]3[C@@H](C2)C3(C=C)c2cccc(NS(=O)(=O)C3CC3)c2)Cc2ccccc2C1
Show InChI InChI=1S/C26H30N2O3S/c1-2-26(20-8-5-9-21(12-20)27-32(30,31)22-10-11-22)23-15-28(16-24(23)26)17-25(29)13-18-6-3-4-7-19(18)14-25/h2-9,12,22-24,27,29H,1,10-11,13-17H2/t23-,24+,26?
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n/an/a 4.5n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50288220
PNG
((2-Carboxymethoxy-5-{2-[(4,5,6,7-tetrahydro-thieno...)
Show SMILES OC(=O)COc1ccc(cc1OCC(O)=O)C(=O)CNC(=O)c1cc2CNCCc2s1
Show InChI InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to alphaIIb-beta3 integrin

Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50288220
PNG
((2-Carboxymethoxy-5-{2-[(4,5,6,7-tetrahydro-thieno...)
Show SMILES OC(=O)COc1ccc(cc1OCC(O)=O)C(=O)CNC(=O)c1cc2CNCCc2s1
Show InChI InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Biotinylated fibrinogen binding to alpha IIb beta3 integrin

Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ACE by fluorometric assay

J Nat Prod 51: 357-359 (1988)


Article DOI: 10.1021/np50056a033
BindingDB Entry DOI: 10.7270/Q2XW4M1C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327439
PNG
(N-(3-{(1R,5S,6r)-3-[(2-hydroxy-2,3-dihydro-1H-inde...)
Show SMILES CC1([C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]12)c1cccc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C25H30N2O3S/c1-24(19-7-4-8-20(11-19)26-31(29,30)21-9-10-21)22-14-27(15-23(22)24)16-25(28)12-17-5-2-3-6-18(17)13-25/h2-8,11,21-23,26,28H,9-10,12-16H2,1H3/t22-,23+,24?
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US Patent
n/an/a 5.40n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50288227
PNG
((2-Carboxymethoxy-5-{2-[(5,6,7,8-tetrahydro-4H-thi...)
Show SMILES OC(=O)COc1ccc(cc1OCC(O)=O)C(=O)CNC(=O)c1cc2CCNCCc2s1
Show InChI InChI=1S/C21H22N2O8S/c24-14(9-23-21(29)18-8-13-3-5-22-6-4-17(13)32-18)12-1-2-15(30-10-19(25)26)16(7-12)31-11-20(27)28/h1-2,7-8,22H,3-6,9-11H2,(H,23,29)(H,25,26)(H,27,28)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of vWF binding to alphaIIb-beta3 integrin

Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466386
PNG
(CHEMBL4286603)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C25H26ClN3O4S/c1-4-34(32,33)21-11-5-17(6-12-21)15-23(30)28-20-9-7-18(8-10-20)25(2,3)24(31)29-22-16-19(26)13-14-27-22/h5-14,16H,4,15H2,1-3H3,(H,28,30)(H,27,29,31)
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n/an/a 8.20n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay

Bioorg Med Chem Lett 28: 3549-3553 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.032
BindingDB Entry DOI: 10.7270/Q2H997XS
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50288218
PNG
((2-Carboxymethoxy-5-{2-[(5,6,7,8-tetrahydro-4H-thi...)
Show SMILES OC(=O)COc1ccc(cc1OCC(O)=O)C(=O)CNC(=O)c1cc2CNCCCc2s1
Show InChI InChI=1S/C21H22N2O8S/c24-14(9-23-21(29)18-7-13-8-22-5-1-2-17(13)32-18)12-3-4-15(30-10-19(25)26)16(6-12)31-11-20(27)28/h3-4,6-7,22H,1-2,5,8-11H2,(H,23,29)(H,25,26)(H,27,28)
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n/an/a 8.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to alphaIIb-beta3 integrin

Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50288230
PNG
((4-Carboxymethoxy-6-{2-[(4,5,6,7-tetrahydro-thieno...)
Show SMILES OC(=O)COc1cnc(cc1OCC(O)=O)C(=O)CNC(=O)c1cc2CNCCc2s1
Show InChI InChI=1S/C19H19N3O8S/c23-12(6-22-19(28)16-3-10-5-20-2-1-15(10)31-16)11-4-13(29-8-17(24)25)14(7-21-11)30-9-18(26)27/h3-4,7,20H,1-2,5-6,8-9H2,(H,22,28)(H,24,25)(H,26,27)
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n/an/a 9.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Biotinylated fibrinogen binding to alpha IIb beta3 integrin

Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466381
PNG
(CHEMBL4281750)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc2cccc(F)c2)cc1
Show InChI InChI=1S/C26H27FN2O4S/c1-4-34(32,33)23-14-8-18(9-15-23)16-24(30)28-21-12-10-19(11-13-21)26(2,3)25(31)29-22-7-5-6-20(27)17-22/h5-15,17H,4,16H2,1-3H3,(H,28,30)(H,29,31)
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n/an/a 9.80n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay

Bioorg Med Chem Lett 28: 3549-3553 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.032
BindingDB Entry DOI: 10.7270/Q2H997XS
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466369
PNG
(CHEMBL4282801)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)N2CCc3ccccc23)cc1
Show InChI InChI=1S/C28H30N2O4S/c1-4-35(33,34)24-15-9-20(10-16-24)19-26(31)29-23-13-11-22(12-14-23)28(2,3)27(32)30-18-17-21-7-5-6-8-25(21)30/h5-16H,4,17-19H2,1-3H3,(H,29,31)
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n/an/a 10n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay

Bioorg Med Chem Lett 28: 3549-3553 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.032
BindingDB Entry DOI: 10.7270/Q2H997XS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM327434
PNG
(N-(3-{(1R,5S,6r)-6-ethyl-3-[(2-methoxy-2,3-dihydro...)
Show SMILES CCC1([C@H]2CN(CC3(Cc4ccccc4C3)OC)C[C@@H]12)c1cc(F)cc(NS(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C27H33FN2O3S/c1-3-27(20-10-21(28)12-22(11-20)29-34(31,32)23-8-9-23)24-15-30(16-25(24)27)17-26(33-2)13-18-6-4-5-7-19(18)14-26/h4-7,10-12,23-25,29H,3,8-9,13-17H2,1-2H3/t24-,25+,27?
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US Patent
n/an/a 12n/an/an/an/an/an/a



SANWA KAGAKU KENKYUSHO CO., LTD.; UBE INDUSTRIES, LTD.

US Patent


Assay Description
The inhibition ratio of the test substance at the respective concentrations were calculated with setting the reaction value of the well to which DMSO...

US Patent US9663463 (2017)


BindingDB Entry DOI: 10.7270/Q27946RR
More data for this
Ligand-Target Pair
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