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Compile Data Set for Download or QSAR

Found 3072 hits with Last Name = 'green' 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
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50406750
PNG
(Firazyr | HOE-140 | ICATIBANT | Icatibant)
Show SMILES [H][C@]12C[C@H](N(C(=O)[C@H]3Cc4ccccc4CN3C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.120n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50406751
PNG
(CHEMBL2369941)
Show SMILES [#6]-[#6]-[#6]-[#6]-1-[#6]-[#6@@H](-[#7](-[#6]-1)-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccsc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H](-[#8])-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6@@H](-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-1-2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C57H93N19O13S/c1-2-9-31-25-43(53(87)75-39-14-4-3-10-33(39)26-42(75)49(83)71-36(54(88)89)13-7-21-67-57(63)64)74(28-31)51(85)38(29-77)72-47(81)37(24-32-18-23-90-30-32)69-44(78)27-68-48(82)40-16-17-45(79)76(40)52(86)41-15-8-22-73(41)50(84)35(12-6-20-66-56(61)62)70-46(80)34(58)11-5-19-65-55(59)60/h18,23,30-31,33-43,45,77,79H,2-17,19-22,24-29,58H2,1H3,(H,68,82)(H,69,78)(H,70,80)(H,71,83)(H,72,81)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t31?,33?,34-,35+,36+,37+,38+,39?,40+,41+,42+,43-,45+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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0.5 -52.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
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0.501 -52.5n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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0.571n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172117
PNG
(2-Cyclohex-1-enylethynyl-pyridine | CHEMBL196643)
Show SMILES C1CCC(=CC1)C#Cc1ccccn1 |c:3|
Show InChI InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h4-6,8,11H,1-3,7H2
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50406749
PNG
(CHEMBL2028979)
Show SMILES N[C@H](CCCNC(N)=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)N[C@H](Cc1ccccc1)C(=O)N1[C@@H](CC2CCCCC12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C60H91N19O12/c61-38(19-9-25-68-58(62)63)49(82)73-39(20-10-26-69-59(64)65)54(87)78-29-13-24-46(78)56(89)77-28-12-23-45(77)52(85)71-33-48(81)72-41(30-35-14-3-1-4-15-35)50(83)76-43(34-80)51(84)75-42(31-36-16-5-2-6-17-36)55(88)79-44-22-8-7-18-37(44)32-47(79)53(86)74-40(57(90)91)21-11-27-70-60(66)67/h1-6,14-17,37-47,80H,7-13,18-34,61H2,(H,71,85)(H,72,81)(H,73,82)(H,74,86)(H,75,84)(H,76,83)(H,90,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t37?,38-,39+,40+,41+,42-,43+,44?,45+,46+,47+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17175
PNG
((3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
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0.790n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17196
PNG
((3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES COc1cc(CC(=O)Nc2ccc(cc2)[C@H](C)CC(O)=O)ccc1NC(=O)Nc1ccccc1C |r|
Show InChI InChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17169
PNG
((3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10439
PNG
((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
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0.800 -51.4 2.40n/an/an/an/a7.022



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Am Chem Soc 125: 363-73 (2003)


Article DOI: 10.1021/ja021111w
BindingDB Entry DOI: 10.7270/Q26D5R69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HRH3


(GUINEA PIG)
BDBM50034711
PNG
((1R,2S)-2-(1H-Imidazol-4-yl)-1-methyl-propylamine ...)
Show SMILES C[C@@H](N)[C@H](C)c1cnc[nH]1
Show InChI InChI=1S/C7H13N3/c1-5(6(2)8)7-3-9-4-10-7/h3-6H,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1 |c:14|
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
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0.830n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17170
PNG
((3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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1 -50.9n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17174
PNG
((3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17168
PNG
((3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
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1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17167
PNG
((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m1/s1
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1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172123
PNG
(3-Chloro-5-(3-pyridin-2-ylethynyl-cyclohex-2-enylo...)
Show SMILES Clc1cncc(OC2CCCC(=C2)C#Cc2ccccn2)c1 |c:11|
Show InChI InChI=1S/C18H15ClN2O/c19-15-11-18(13-20-12-15)22-17-6-3-4-14(10-17)7-8-16-5-1-2-9-21-16/h1-2,5,9-13,17H,3-4,6H2
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50071491
PNG
(4-(1H-Imidazol-4-yl)-butyramidine | CHEMBL72156 | ...)
Show SMILES NC(=N)CCCc1cnc[nH]1
Show InChI InChI=1S/C7H12N4/c8-7(9)3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11)
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1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes


Bioorg Med Chem Lett 8: 2263-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TD9WH3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.28n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50189939
PNG
(5-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-6-hydrox...)
Show SMILES Nc1nccc2[nH]c(cc12)-c1cc(cc(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c1O)C(O)=O
Show InChI InChI=1S/C30H26N4O5/c31-28-23-15-25(34-24(23)9-10-32-28)22-14-20(30(38)39)13-21(27(22)36)19-8-4-7-18(11-19)16-33-29(37)26(35)12-17-5-2-1-3-6-17/h1-11,13-15,26,34-36H,12,16H2,(H2,31,32)(H,33,37)(H,38,39)/t26-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to f7a/TF complex


Bioorg Med Chem Lett 16: 4567-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.016
BindingDB Entry DOI: 10.7270/Q2NG4Q67
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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1.48n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187167
PNG
(CHEMBL211357 | N-[(S)-5-amino-1-(5-{4-[2-(3-chloro...)
Show SMILES NCCCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C31H30ClF2N5O4/c32-23-5-3-4-19(14-23)11-13-36-30(41)21-9-7-20(8-10-21)15-27-38-29(39-43-27)28(40)26(6-1-2-12-35)37-31(42)22-16-24(33)18-25(34)17-22/h3-5,7-10,14,16-18,26H,1-2,6,11-13,15,35H2,(H,36,41)(H,37,42)/t26-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Histamine H3 receptor was determined in guinea pig brain tissue using [3H]- N alpha-methylhistamine radioligand


Bioorg Med Chem Lett 8: 243-8 (1999)


BindingDB Entry DOI: 10.7270/Q2ST7P0Z
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17154
PNG
(3-{4-[(3-{3-methoxy-4-[(phenylcarbamoyl)amino]phen...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)
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1.58 -49.7n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187166
PNG
(CHEMBL380293 | N-[(S)-5-amino-1-(5-{4-[2-(3-chloro...)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C31H30ClF2N5O4/c32-23-5-3-4-19(16-23)13-15-36-30(41)21-9-7-20(8-10-21)17-27-38-29(39-43-27)28(40)26(6-1-2-14-35)37-31(42)22-11-12-24(33)25(34)18-22/h3-5,7-12,16,18,26H,1-2,6,13-15,17,35H2,(H,36,41)(H,37,42)/t26-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187177
PNG
(CHEMBL212774 | N-[(2S)-6-amino-1-{5-[(4-{[2-(3-chl...)
Show SMILES NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C31H31ClFN5O4/c32-24-7-3-5-20(17-24)14-16-35-30(40)22-12-10-21(11-13-22)18-27-37-29(38-42-27)28(39)26(9-1-2-15-34)36-31(41)23-6-4-8-25(33)19-23/h3-8,10-13,17,19,26H,1-2,9,14-16,18,34H2,(H,35,40)(H,36,41)/t26-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172130
PNG
(2-{[3-(pyridin-3-yloxy)cyclohex-1-en-1-yl]ethynyl}...)
Show SMILES C1CC(Oc2cccnc2)C=C(C1)C#Cc1ccccn1 |c:11|
Show InChI InChI=1S/C18H16N2O/c1-2-12-20-16(6-1)10-9-15-5-3-7-17(13-15)21-18-8-4-11-19-14-18/h1-2,4,6,8,11-14,17H,3,5,7H2
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187163
PNG
((S)-benzyl 1-(5-(4-((3-chlorophenethyl)carbamoyl)b...)
Show SMILES NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C32H34ClN5O5/c33-26-10-6-9-22(19-26)16-18-35-31(40)25-14-12-23(13-15-25)20-28-37-30(38-43-28)29(39)27(11-4-5-17-34)36-32(41)42-21-24-7-2-1-3-8-24/h1-3,6-10,12-15,19,27H,4-5,11,16-18,20-21,34H2,(H,35,40)(H,36,41)/t27-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50154997
PNG
(3-[3-Fluoro-5-(5-pyridin-2-yl-tetrazol-2-yl)-pheny...)
Show SMILES Cc1ccncc1-c1cc(F)cc(c1)-n1nnc(n1)-c1ccccn1
Show InChI InChI=1S/C18H13FN6/c1-12-5-7-20-11-16(12)13-8-14(19)10-15(9-13)25-23-18(22-24-25)17-4-2-3-6-21-17/h2-11H,1H3
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortica...


Bioorg Med Chem Lett 14: 5481-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.018
BindingDB Entry DOI: 10.7270/Q25M657V
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187160
PNG
(CHEMBL213928 | N-[(2S)-6-amino-1-{5-[(4-{[2-(3-chl...)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C31H31ClFN5O4/c32-24-5-3-4-20(18-24)15-17-35-30(40)22-9-7-21(8-10-22)19-27-37-29(38-42-27)28(39)26(6-1-2-16-34)36-31(41)23-11-13-25(33)14-12-23/h3-5,7-14,18,26H,1-2,6,15-17,19,34H2,(H,35,40)(H,36,41)/t26-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187176
PNG
((S)-ethyl 1-(5-(4-((3-chlorophenethyl)carbamoyl)be...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C27H32ClN5O5/c1-2-37-27(36)31-22(8-3-4-14-29)24(34)25-32-23(38-33-25)17-19-9-11-20(12-10-19)26(35)30-15-13-18-6-5-7-21(28)16-18/h5-7,9-12,16,22H,2-4,8,13-15,17,29H2,1H3,(H,30,35)(H,31,36)/t22-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM200951
PNG
(6-[4-(isoquinolin-1-yloxy)-2-methylphenyl]-1,5-dim...)
Show SMILES Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-2.99,8.7,;-2.99,7.16,;-4.32,6.39,;-4.32,4.85,;-5.66,4.08,;-5.66,2.54,;-4.32,1.77,;-4.32,.23,;-5.66,-.54,;-6.99,.23,;-8.32,-.54,;-9.66,.23,;-9.66,1.77,;-8.32,2.54,;-6.99,1.77,;-2.99,4.08,;-1.65,4.85,;-1.65,6.39,;-.32,7.16,;-.32,8.7,;-1.65,9.47,;1.01,9.47,;1.01,11.01,;2.35,8.7,;2.35,7.16,;3.68,6.39,;1.01,6.39,;1.01,4.85,)|
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US Patent
1.90n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9540352 (2017)


BindingDB Entry DOI: 10.7270/Q2X34VND
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187168
PNG
(CHEMBL377656 | N-[(2S)-6-amino-1-{5-[(4-{[2-(3-chl...)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C31H31Cl2N5O4/c32-24-13-11-23(12-14-24)31(41)36-26(6-1-2-16-34)28(39)29-37-27(42-38-29)19-21-7-9-22(10-8-21)30(40)35-17-15-20-4-3-5-25(33)18-20/h3-5,7-14,18,26H,1-2,6,15-17,19,34H2,(H,35,40)(H,36,41)/t26-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13304
PNG
(4-hydroxy-3-[((3S)-2-oxo-3-{[(5-pyridin-3-ylthien-...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3cccnc3)C2=O)c1 |r|
Show InChI InChI=1S/C21H21N5O4S2/c22-20(23)13-3-4-17(27)15(10-13)12-26-9-7-16(21(26)28)25-32(29,30)19-6-5-18(31-19)14-2-1-8-24-11-14/h1-6,8,10-11,16,25,27H,7,9,12H2,(H3,22,23)/t16-/m0/s1
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2n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187162
PNG
((S)-N-(3-chlorophenethyl)-4-((3-(6-amino-2-pivalam...)
Show SMILES CC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C29H36ClN5O4/c1-29(2,3)28(38)33-23(9-4-5-15-31)25(36)26-34-24(39-35-26)18-20-10-12-21(13-11-20)27(37)32-16-14-19-7-6-8-22(30)17-19/h6-8,10-13,17,23H,4-5,9,14-16,18,31H2,1-3H3,(H,32,37)(H,33,38)/t23-/m0/s1
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2n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17164
PNG
(3-(4-{[3-(4-{[(2,6-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1c(C)cccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-7-21(2)29(20)33-31(38)32-26-15-14-24(18-27(26)39-3)25-8-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-28(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)
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2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50180400
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)
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2n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to F7a/TF complex


Bioorg Med Chem Lett 16: 2037-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.059
BindingDB Entry DOI: 10.7270/Q2639PBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
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2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17172
PNG
((3R)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50069825
PNG
(4-Pyrrolidin-3-yl-1H-imidazole | CHEMBL79983)
Show SMILES C1CC(CN1)c1cnc[nH]1
Show InChI InChI=1S/C7H11N3/c1-2-8-3-6(1)7-4-9-5-10-7/h4-6,8H,1-3H2,(H,9,10)
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor


Bioorg Med Chem Lett 8: 243-8 (1999)


BindingDB Entry DOI: 10.7270/Q2ST7P0Z
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17177
PNG
((3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187182
PNG
((S)-N-(1-(5-(4-((3-chlorophenethyl)carbamoyl)benzy...)
Show SMILES NCCCC[C@H](NC(=O)c1ccc2OCOc2c1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccc(Cl)c2)n1
Show InChI InChI=1S/C32H32ClN5O6/c33-24-5-3-4-20(16-24)13-15-35-31(40)22-9-7-21(8-10-22)17-28-37-30(38-44-28)29(39)25(6-1-2-14-34)36-32(41)23-11-12-26-27(18-23)43-19-42-26/h3-5,7-12,16,18,25H,1-2,6,13-15,17,19,34H2,(H,35,40)(H,36,41)/t25-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50069816
PNG
(4-((3R,4R)-4-Methyl-pyrrolidin-3-yl)-1H-imidazole ...)
Show SMILES C[C@H]1CNC[C@@H]1c1cnc[nH]1 |r|
Show InChI InChI=1S/C8H13N3/c1-6-2-9-3-7(6)8-4-10-5-11-8/h4-7,9H,2-3H2,1H3,(H,10,11)/t6-,7-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor


Bioorg Med Chem Lett 8: 243-8 (1999)


BindingDB Entry DOI: 10.7270/Q2ST7P0Z
More data for this
Ligand-Target Pair
Tryptase beta-1/beta-2


(Homo sapiens (Human))
BDBM50187164
PNG
((S)-benzyl 1-(5-(4-((2-(thiophen-2-yl)ethyl)carbam...)
Show SMILES NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NCCc2cccs2)n1
Show InChI InChI=1S/C30H33N5O5S/c31-16-5-4-10-25(33-30(38)39-20-22-7-2-1-3-8-22)27(36)28-34-26(40-35-28)19-21-11-13-23(14-12-21)29(37)32-17-15-24-9-6-18-41-24/h1-3,6-9,11-14,18,25H,4-5,10,15-17,19-20,31H2,(H,32,37)(H,33,38)/t25-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.009
BindingDB Entry DOI: 10.7270/Q20864ZV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17166
PNG
((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1
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2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
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