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Compile Data Set for Download or QSAR

Found 5696 hits from Boehringer Ingelheim Pharmaceuticals Inc   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/s2
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0.0310 -14.9 4n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/s2
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0.130 -14.0 10n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059767
PNG
((2R,6S,11R)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17+,18-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059778
PNG
((2R,6S)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059761
PNG
((2R,6S,11R)-6,11-Dimethyl-3-((S)-2-methylsulfanyl-...)
Show SMILES CS[C@@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17+,18-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059772
PNG
((2R,6S,11S)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059764
PNG
((2R,6S,11R)-3-(2-Methoxy-2-methyl-propyl)-6,11-dim...)
Show SMILES COC(C)(C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C19H29NO2/c1-13-17-10-14-6-7-15(21)11-16(14)19(13,4)8-9-20(17)12-18(2,3)22-5/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1
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5.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12
Show InChI InChI=1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/s2
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6n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059786
PNG
((2R,6S,11R)-6,11-Dimethyl-3-((R)-2-methylsulfanyl-...)
Show SMILES CS[C@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m1/s1
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7.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059800
PNG
((2R,6S)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17+,19-/m0/s1
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18.2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059794
PNG
((2R,6R)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)17-14(7-6-8-15(17)21)11-16(20)18(19,2)3/h6-8,13,16,21H,9-12H2,1-5H3/t13-,16+,19-/m0/s1
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20.9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059803
PNG
((2R,6S,11S)-6,11-Dimethyl-3-((S)-2-methylsulfanyl-...)
Show SMILES CS[C@@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18-/m0/s1
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97n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50257851
PNG
((S)-4-((2',3'-dichlorobiphenyl-4-yl)methyl)-2-phen...)
Show SMILES Clc1cccc(c1Cl)-c1ccc(CN2CCO[C@H](C2)c2ccccc2)cc1
Show InChI InChI=1/C23H21Cl2NO/c24-21-8-4-7-20(23(21)25)18-11-9-17(10-12-18)15-26-13-14-27-22(16-26)19-5-2-1-3-6-19/h1-12,22H,13-16H2/t22-/s2
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104n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059783
PNG
((2R,6S)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19+/m1/s1
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108n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059788
PNG
((2R,6S)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3ccccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3/t14-,17+,19-/m0/s1
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144n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059766
PNG
((2R,6S,11R)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m1/s1
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146n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/s2
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150n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50027431
PNG
(HYDROXYFASUDIL | Hydroxy-Fasudil)
Show SMILES Oc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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150n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059792
PNG
((2R,6S,11S)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18+/m1/s1
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212n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059797
PNG
((2R,6S,11S)-6,11-Dimethyl-3-((R)-2-methylsulfanyl-...)
Show SMILES CS[C@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18+/m1/s1
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236n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/s2
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300n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay


J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50257851
PNG
((S)-4-((2',3'-dichlorobiphenyl-4-yl)methyl)-2-phen...)
Show SMILES Clc1cccc(c1Cl)-c1ccc(CN2CCO[C@H](C2)c2ccccc2)cc1
Show InChI InChI=1/C23H21Cl2NO/c24-21-8-4-7-20(23(21)25)18-11-9-17(10-12-18)15-26-13-14-27-22(16-26)19-5-2-1-3-6-19/h1-12,22H,13-16H2/t22-/s2
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312n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059771
PNG
((2S,6R)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19+/m0/s1
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1.34E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258007
PNG
((S)-N-(2,4-dichlorophenyl)-5-((2-phenylmorpholino)...)
Show SMILES Clc1ccc(Nc2ccc(CN3CCO[C@H](C3)c3ccccc3)cn2)c(Cl)c1
Show InChI InChI=1/C22H21Cl2N3O/c23-18-7-8-20(19(24)12-18)26-22-9-6-16(13-25-22)14-27-10-11-28-21(15-27)17-4-2-1-3-5-17/h1-9,12-13,21H,10-11,14-15H2,(H,25,26)/t21-/s2
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2.65E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059777
PNG
((2R,6S)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19+/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211843
PNG
(2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyri...)
Show SMILES FC(F)(F)c1nc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
Show InChI InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
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>5.00E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059782
PNG
((2S,6R,11S)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)[C@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m0/s1
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5.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059759
PNG
((2S,6R)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19+/m0/s1
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6.02E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211843
PNG
(2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyri...)
Show SMILES FC(F)(F)c1nc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
Show InChI InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]Win55212 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258007
PNG
((S)-N-(2,4-dichlorophenyl)-5-((2-phenylmorpholino)...)
Show SMILES Clc1ccc(Nc2ccc(CN3CCO[C@H](C3)c3ccccc3)cn2)c(Cl)c1
Show InChI InChI=1/C22H21Cl2N3O/c23-18-7-8-20(19(24)12-18)26-22-9-6-16(13-25-22)14-27-10-11-28-21(15-27)17-4-2-1-3-5-17/h1-9,12-13,21H,10-11,14-15H2,(H,25,26)/t21-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 form human CB2 receptor transfected in HEK cells


Bioorg Med Chem Lett 19: 1604-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.033
BindingDB Entry DOI: 10.7270/Q2K937DD
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059770
PNG
((2R,6R)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)17-14(7-6-8-15(17)21)11-16(20)18(19,2)3/h6-8,13,16,21H,9-12H2,1-5H3/t13-,16-,19+/m1/s1
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1.14E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059776
PNG
((2S,6R)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059774
PNG
((2S,6R,11S)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@]2(C)[C@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17+,18-/m1/s1
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1.84E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059773
PNG
((2S,6R,11R)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@]2(C)[C@@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18-/m1/s1
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3.48E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059763
PNG
((2R,6S)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3ccccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3/t14-,17-,19+/m1/s1
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4.24E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059768
PNG
((2S,6R,11R)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)[C@@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18+/m0/s1
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6.66E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50302462
PNG
(CHEMBL566648 | N-(4-bromo-2-(trifluoromethoxy)benz...)
Show SMILES FC(F)(F)CCOc1ccc(cn1)C(=O)NCc1ccc(Br)cc1OC(F)(F)F
Show InChI InChI=1S/C17H13BrF6N2O3/c18-12-3-1-10(13(7-12)29-17(22,23)24)8-26-15(27)11-2-4-14(25-9-11)28-6-5-16(19,20)21/h1-4,7,9H,5-6,8H2,(H,26,27)
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of soluble EH in human HepG2 cells by cellular assay


Bioorg Med Chem Lett 19: 5864-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.074
BindingDB Entry DOI: 10.7270/Q27944SC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401763
PNG
(CHEMBL2207565)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1
Show InChI InChI=1/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401764
PNG
(CHEMBL2207564)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1
Show InChI InChI=1/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/s2
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)/b11-8+
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Src protein tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50249132
PNG
((4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(4'-fl...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCC(Cc2ncc[nH]2)CC1
Show InChI InChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)17-1-3-19(4-2-17)22(27)26-13-9-16(10-14-26)15-21-24-11-12-25-21/h1-8,11-12,16H,9-10,13-15H2,(H,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50401766
PNG
(CHEMBL2207562)
Show SMILES CCCC[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1
Show InChI InChI=1/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50249483
PNG
(1-(biphenyl-4-ylsulfonyl)-4-(1H-imidazol-2-yl)pipe...)
Show SMILES O=S(=O)(N1CCC(CC1)c1ncc[nH]1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H21N3O2S/c24-26(25,23-14-10-18(11-15-23)20-21-12-13-22-20)19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,12-13,18H,10-11,14-15H2,(H,21,22)
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens (Human))
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 0.398n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in p...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)/b11-8+
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Brutons tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19502
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...


Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50249464
PNG
((4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(biphe...)
Show SMILES O=C(N1CCC(Cc2ncc[nH]2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H23N3O/c26-22(20-8-6-19(7-9-20)18-4-2-1-3-5-18)25-14-10-17(11-15-25)16-21-23-12-13-24-21/h1-9,12-13,17H,10-11,14-16H2,(H,23,24)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux ...


Bioorg Med Chem Lett 19: 2206-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.126
BindingDB Entry DOI: 10.7270/Q20Z735D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SRC


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)/b11-8+
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
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