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Compile Data Set for Download or QSAR

Found 5332 hits with Last Name = 'shi' and Initial = 'f'   
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
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:11:9:5:3.2.7,19:8:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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 0.0260 -60.4n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...

Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139926
PNG
(US8901087, 2)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H20N2O4S/c1-3-4-12-11-13-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7+,8-,9+,10+/m0/s1
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 0.0500 -58.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139933
PNG
(US8901087, 27)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C10H18N2O4S/c1-3-11-10-12-5-6(14)7(15)8(4(2)13)16-9(5)17-10/h4-9,13-15H,3H2,1-2H3,(H,11,12)/t4-,5+,6+,7-,8+,9+/m0/s1
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 0.120 -56.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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 0.120 -56.6n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...

Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139959
PNG
(US8901087, 191)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)F)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H14F2N2O4S/c1-12-9-13-2-3(14)4(15)6(5(16)7(10)11)17-8(2)18-9/h2-8,14-16H,1H3,(H,12,13)/t2-,3-,4+,5-,6+,8-/m1/s1
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 0.140 -56.2n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139951
PNG
(US8901087, 95)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H13F3N2O4S/c1-13-8-14-2-3(15)4(16)5(18-7(2)19-8)6(17)9(10,11)12/h2-7,15-17H,1H3,(H,13,14)/t2-,3-,4+,5+,6-,7-/m1/s1
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 0.160 -55.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139925
PNG
(US8901087, 1)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N(C)C |c:7|
Show InChI InChI=1S/C10H18N2O4S/c1-4(13)8-7(15)6(14)5-9(16-8)17-10(11-5)12(2)3/h4-9,13-15H,1-3H3/t4-,5+,6+,7-,8+,9+/m0/s1
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 0.170 -55.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139952
PNG
(US8901087, 97)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H17F3N2O4S/c1-2-3-15-10-16-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,2-3H2,1H3,(H,15,16)/t4-,5-,6+,7+,8-,9-/m1/s1
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 0.170 -55.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139946
PNG
(US8901087, 76)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCC1 |c:7|
Show InChI InChI=1S/C11H18N2O4S/c1-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13-3-2-4-13/h5-10,14-16H,2-4H2,1H3/t5-,6+,7+,8-,9+,10+/m0/s1
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 0.180 -55.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM46008
PNG
(US8901087, 96)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H](C(O)C3SCCCS3)[C@@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)S1 |t:3|
Show InChI InChI=1S/C28H36N2O4S3/c1-30(2)28-29-22-24(33-17-20-12-7-4-8-13-20)21(18-32-16-19-10-5-3-6-11-19)25(34-26(22)37-28)23(31)27-35-14-9-15-36-27/h3-8,10-13,21-27,31H,9,14-18H2,1-2H3/t21-,22+,23?,24-,25-,26+/m0/s1
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 0.190 -55.5n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139941
PNG
(US8901087, 63)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C=C)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C11H18N2O4S/c1-4-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13(2)3/h4-10,14-16H,1H2,2-3H3/t5-,6+,7+,8-,9+,10+/m0/s1
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 0.220 -55.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139930
PNG
(US8901087, 11)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C10H15F3N2O4S/c1-15(2)9-14-3-4(16)5(17)6(19-8(3)20-9)7(18)10(11,12)13/h3-8,16-18H,1-2H3/t3-,4-,5+,6+,7-,8-/m1/s1
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 0.300 -54.4n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139939
PNG
(US8901087, 57)
Show SMILES CCN(C)C1=N[C@H]2[C@H](O[C@H](C(C)O)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H20N2O4S/c1-4-13(3)11-12-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,4H2,1-3H3/t5?,6-,7-,8+,9-,10-/m1/s1
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 0.330 -54.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139931
PNG
(US8901087, 13)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H16N2O4S/c1-3(12)7-6(14)5(13)4-8(15-7)16-9(10-2)11-4/h3-8,12-14H,1-2H3,(H,10,11)/t3-,4+,5+,6-,7+,8+/m0/s1
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 0.400 -53.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139961
PNG
(US8901087, 211)
Show SMILES CCN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H17F3N2O4S/c1-3-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,3H2,1-2H3/t4-,5-,6+,7+,8-,9-/m1/s1
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 0.440 -53.4n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139942
PNG
(US8901087, 65)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(C)=C)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C12H20N2O4S/c1-5(2)7(15)10-9(17)8(16)6-11(18-10)19-12(13-6)14(3)4/h6-11,15-17H,1H2,2-4H3/t6-,7+,8-,9+,10-,11-/m1/s1
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 0.450 -53.3n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139948
PNG
(US8901087, 80)
Show SMILES O[C@@H](C=C)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCC1 |c:8|
Show InChI InChI=1S/C12H18N2O4S/c1-2-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-3-5-14/h2,6-11,15-17H,1,3-5H2/t6-,7+,8+,9-,10+,11+/m0/s1
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 0.5 -53.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139950
PNG
(US8901087, 91)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCCC1 |c:7|
Show InChI InChI=1S/C12H20N2O4S/c1-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-2-3-5-14/h6-11,15-17H,2-5H2,1H3/t6-,7+,8+,9-,10+,11+/m0/s1
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 0.530 -52.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(MOUSE)		BDBM50008780
PNG
(7-{3-[3-Hydroxy-4-(4-iodo-phenoxy)-but-1-enyl]-7-o...)
Show SMILES O[C@@H](COc1ccc(I)cc1)\C=C\[C@H]1C2CC[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22?/m1/s1
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 0.560n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM85183
PNG
(CAS_60325-46-4 | NSC_43251 | SULPROSTONE)
Show SMILES CS(=O)(=O)NC(=O)CCCC=CCC1C(C=CC(O)COc2ccccc2)C(O)CC1=O |w:10.9,15.14|
Show InChI InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)
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 0.600n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM85177
PNG
(CAS_80558-61-8 | M&B-28767 | NSC_119139)
Show SMILES OC(COc1ccccc1)C=CC1CCC(=O)C1CCCCCCC(O)=O |w:11.12|
Show InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)
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 0.680n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139929
PNG
(US8901087, 8)
Show SMILES CC[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O |c:8|
Show InChI InChI=1S/C9H16N2O3S/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
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 0.680 -52.3n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(MOUSE)		BDBM50008805
PNG
(7-(3-Benzenesulfonylamino-bicyclo[2.2.1]hept-2-yl)...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(C2)C1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16?,18+,20?/m1/s1
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 0.680n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139932
PNG
(US8901087, 25)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)CC=C)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C11H18N2O4S/c1-3-4-5(14)9-8(16)7(15)6-10(17-9)18-11(12-2)13-6/h3,5-10,14-16H,1,4H2,2H3,(H,12,13)/t5-,6+,7+,8-,9+,10+/m0/s1
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 0.700 -52.3n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139938
PNG
(US8901087, 53)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(NCC3CC3)=N[C@@H]2[C@@H](O)[C@@H]1O |c:13|
Show InChI InChI=1S/C12H20N2O4S/c1-5(15)10-9(17)8(16)7-11(18-10)19-12(14-7)13-4-6-2-3-6/h5-11,15-17H,2-4H2,1H3,(H,13,14)/t5-,7+,8+,9-,10+,11+/m0/s1
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 0.700 -52.3n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139958
PNG
(US8901087, 181)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](C)F)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H15FN2O3S/c1-3(10)7-6(14)5(13)4-8(15-7)16-9(11-2)12-4/h3-8,13-14H,1-2H3,(H,11,12)/t3-,4-,5-,6+,7-,8-/m1/s1
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 0.800 -51.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139956
PNG
(US8901087, 141)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(NCCF)=N[C@@H]2[C@@H](O)[C@@H]1O |c:11|
Show InChI InChI=1S/C10H17FN2O4S/c1-4(14)8-7(16)6(15)5-9(17-8)18-10(13-5)12-3-2-11/h4-9,14-16H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,8+,9+/m0/s1
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 0.820 -51.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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 0.850n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139927
PNG
(US8901087, 3)
Show SMILES CNC1=N[C@H]2[C@H](O[C@@H]([C@@H](O)[C@@H]2O)C(C)(C)O)S1 |t:2|
Show InChI InChI=1S/C10H18N2O4S/c1-10(2,15)7-6(14)5(13)4-8(16-7)17-9(11-3)12-4/h4-8,13-15H,1-3H3,(H,11,12)/t4-,5-,6+,7+,8-/m1/s1
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 0.900 -51.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139935
PNG
(US8901087, 42)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C=C)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C12H20N2O4S/c1-3-5-13-12-14-7-8(16)9(17)10(6(15)4-2)18-11(7)19-12/h4,6-11,15-17H,2-3,5H2,1H3,(H,13,14)/t6-,7+,8+,9-,10+,11+/m0/s1
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 1.03 -51.3n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM50101828
PNG
(7-[(1R,2R,3R)-3-Hydroxy-2-((E)-(R)-3-hydroxy-oct-1...)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19-/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))		BDBM50098853
PNG
(2-(2-{2-[5-Amino-2-(3-methoxy-phenyl)-6-oxo-6H-pyr...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(ncc(N)c1=O)-c1cccc(OC)c1
Show InChI InChI=1S/C31H27N5O7/c1-41-21-10-6-9-19(14-21)28-33-16-22(32)30(39)36(28)17-26(37)34-24(13-18-7-4-3-5-8-18)27(38)29-35-23-15-20(31(40)42-2)11-12-25(23)43-29/h3-12,14-16,24H,13,17,32H2,1-2H3,(H,34,37)
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 1.12n/an/an/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against canine skin chymase

J Med Chem 44: 1286-96 (2001)


BindingDB Entry DOI: 10.7270/Q26H4J4K
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139957
PNG
(US8901087, 159)
Show SMILES CNC1=N[C@H]2[C@H](O[C@@H]([C@@H](O)[C@@H]2O)C(C)(O)C(F)(F)F)S1 |t:2|
Show InChI InChI=1S/C10H15F3N2O4S/c1-9(18,10(11,12)13)6-5(17)4(16)3-7(19-6)20-8(14-2)15-3/h3-7,16-18H,1-2H3,(H,14,15)/t3-,4-,5+,6+,7-,9?/m1/s1
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 1.25 -50.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139943
PNG
(US8901087, 67)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)CC=C)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C12H20N2O4S/c1-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14(2)3/h4,6-11,15-17H,1,5H2,2-3H3/t6-,7+,8+,9-,10+,11+/m0/s1
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 1.25 -50.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50200028
PNG
(2-methoxy-N-(3',4',5',6'-tetrahydro-2'H-[2,4'-bipy...)
Show SMILES COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1
Show InChI InChI=1S/C21H26N2O2/c1-16-6-5-7-18(14-16)21(24)22-15-23-12-10-17(11-13-23)19-8-3-4-9-20(19)25-2/h3-9,14,17H,10-13,15H2,1-2H3,(H,22,24)
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 1.30n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane

J Med Chem 49: 7450-65 (2006)


Article DOI: 10.1021/jm060662k
BindingDB Entry DOI: 10.7270/Q25X28MM
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))		BDBM50068901
PNG
(3-[2,2-Difluoro-4-({(S)-1-[(S)-3-methyl-2-(3-pheny...)
Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C37H40F2N4O7/c1-23(2)31(42-30(44)19-18-24-11-5-3-6-12-24)34(47)43-20-10-17-29(43)33(46)41-28(21-25-13-7-4-8-14-25)32(45)37(38,39)36(50)40-27-16-9-15-26(22-27)35(48)49/h3-9,11-16,22-23,28-29,31H,10,17-21H2,1-2H3,(H,40,50)(H,41,46)(H,42,44)(H,48,49)/t28?,29-,31-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Green Cross Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human heart chymase (HHC)

Bioorg Med Chem Lett 8: 913-8 (1999)


BindingDB Entry DOI: 10.7270/Q2GQ6WXB
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139953
PNG
(US8901087, 98)
Show SMILES CON(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C10H15F3N2O5S/c1-15(19-2)9-14-3-4(16)5(17)6(20-8(3)21-9)7(18)10(11,12)13/h3-8,16-18H,1-2H3/t3-,4-,5+,6+,7-,8-/m1/s1
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US Patent
 1.43 -50.5n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM85189
PNG
(PGE1,11-DEOXY)
Show SMILES CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(O)=O |w:7.6|
Show InChI InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)
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 1.5n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26|
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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 1.70 -50.1n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...

Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139962
PNG
(US8901087, 215)
Show SMILES O[C@@H]([C@H]1O[C@@H]2SC(NCCF)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F |c:10|
Show InChI InChI=1S/C10H14F4N2O4S/c11-1-2-15-9-16-3-4(17)5(18)6(20-8(3)21-9)7(19)10(12,13)14/h3-8,17-19H,1-2H2,(H,15,16)/t3-,4-,5+,6+,7+,8-/m1/s1
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 1.80 -49.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM85174
PNG
(CAS_5311224 | GR 63799X | NSC_5311224)
Show SMILES OC(COC1C(O)CC(=O)C1CCC=CCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1)COc1ccccc1 |w:13.13|
Show InChI InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1-8,11-14,17-20,26,29,31,33,36,38H,9-10,15-16,21-23H2,(H,35,40)
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 1.90n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Mus musculus (Mouse))		BDBM85185
PNG
(PGE2,16,16-DIMETHYL)
Show SMILES CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O |w:9.8,19.19|
Show InChI InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)
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 1.90n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Mus musculus (Mouse))		BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin E2 receptor EP4 subtype


(Mus musculus (Mouse))		BDBM50101828
PNG
(7-[(1R,2R,3R)-3-Hydroxy-2-((E)-(R)-3-hydroxy-oct-1...)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19-/m1/s1
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 2.10n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor

Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139940
PNG
(US8901087, 61)
Show SMILES CCN(C)C1=N[C@H]2[C@H](O[C@@H](C(O)C=C)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C12H20N2O4S/c1-4-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14(3)5-2/h4,6-11,15-17H,1,5H2,2-3H3/t6?,7-,8-,9+,10+,11-/m1/s1
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 2.46 -49.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))		BDBM50098874
PNG
(4-{2-[5-Amino-2-(3-chloro-phenyl)-6-oxo-6H-pyrimid...)
Show SMILES Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
Show InChI InChI=1S/C30H26ClF2N5O4/c31-22-13-7-12-21(15-22)27-35-17-23(34)28(41)38(27)18-25(39)37-24(14-19-8-3-1-4-9-19)26(40)30(32,33)29(42)36-16-20-10-5-2-6-11-20/h1-13,15,17,24H,14,16,18,34H2,(H,36,42)(H,37,39)
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 2.62n/an/an/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was determined against human heart chymase

J Med Chem 44: 1297-304 (2001)


BindingDB Entry DOI: 10.7270/Q22R3SCD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50234380
PNG
(CHEMBL245876 | quinolin-8-yl 4-methyl-3-(piperidin...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
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 3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK cells

Bioorg Med Chem Lett 18: 1725-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.042
BindingDB Entry DOI: 10.7270/Q2X92B1F
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))		BDBM50068918
PNG
((S)-4-((2S,3S)-2-Benzyloxycarbonylamino-3-methyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C34H44N4O9/c1-4-22(2)29(37-34(45)47-21-24-14-9-6-10-15-24)31(42)35-25(17-18-28(39)40)32(43)38-19-11-16-27(38)30(41)36-26(33(44)46-3)20-23-12-7-5-8-13-23/h5-10,12-15,22,25-27,29H,4,11,16-21H2,1-3H3,(H,35,42)(H,36,41)(H,37,45)(H,39,40)/t22-,25-,26-,27-,29-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Green Cross Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human heart chymase (HHC)

Bioorg Med Chem Lett 8: 919-24 (1999)


BindingDB Entry DOI: 10.7270/Q2BZ656D
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139928
PNG
(US8901087, 4)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@@H]([C@@H](O)[C@@H]2O)C(C)(C)O)S1 |t:3|
Show InChI InChI=1S/C11H20N2O4S/c1-11(2,16)8-7(15)6(14)5-9(17-8)18-10(12-5)13(3)4/h5-9,14-16H,1-4H3/t5-,6-,7+,8+,9-/m1/s1
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 3.10 -48.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
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