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Compile Data Set for Download or QSAR

Found 1785 hits with Last Name = 'palm' and Initial = 'j'   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154039
PNG
(2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c(Br)[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H25BrN4O2/c28-25-24(18-6-2-1-3-7-18)30-26(31-25)23-15-19-8-4-5-9-20(19)16-32(23)27(34)22(29)14-17-10-12-21(33)13-11-17/h1-13,22-23,33H,14-16,29H2,(H,30,31)/t22-,23-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227376
PNG
(CHEMBL8689)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
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0.140n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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0.160n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 49-57 (1987)


BindingDB Entry DOI: 10.7270/Q24J0HCH
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.190n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1036-9 (1988)


BindingDB Entry DOI: 10.7270/Q2639RZK
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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0.190n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.200n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50410979
PNG
(CHEMBL207347)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C25H29N3O6/c1-4-9-19(21(29)24-28-27-23(34-24)20-12-8-13-32-20)26-22(30)18(14-16(2)3)25(31)33-15-17-10-6-5-7-11-17/h5-8,10-13,16,18-19H,4,9,14-15H2,1-3H3,(H,26,30)/t18-,19-/m0/s1
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<0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50410979
PNG
(CHEMBL207347)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C25H29N3O6/c1-4-9-19(21(29)24-28-27-23(34-24)20-12-8-13-32-20)26-22(30)18(14-16(2)3)25(31)33-15-17-10-6-5-7-11-17/h5-8,10-13,16,18-19H,4,9,14-15H2,1-3H3,(H,26,30)/t18-,19-/m0/s1
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<0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50410971
PNG
(CHEMBL378899)
Show SMILES CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C28H30F3N5O7/c1-2-7-18(21(37)26-36-35-25(42-26)19-8-6-15-41-19)33-24(40)20(22(38)27(32)13-4-3-5-14-27)34-23(39)16-9-11-17(12-10-16)43-28(29,30)31/h6,8-12,15,18,20H,2-5,7,13-14,32H2,1H3,(H,33,40)(H,34,39)/t18-,20?/m0/s1
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<0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410611
PNG
(CHEMBL414669)
Show SMILES CN(N1CCN(C)CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H33N7O2S/c1-30-14-16-32(17-15-30)31(2)24-28-21(18-35-24)19-6-8-20(9-7-19)22(33)29-25(10-4-3-5-11-25)23(34)27-13-12-26/h6-9,18H,3-5,10-11,13-17H2,1-2H3,(H,27,34)(H,29,33)
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0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410588
PNG
(CHEMBL200708)
Show SMILES CC(C)(C)N1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-26(2,3)33-17-15-32(16-18-33)25-30-22(19-36-25)20-7-9-21(10-8-20)23(34)31-27(11-5-4-6-12-27)24(35)29-14-13-28/h7-10,19H,4-6,11-12,14-18H2,1-3H3,(H,29,35)(H,31,34)
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0.290n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227379
PNG
(CHEMBL267428)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)C(=O)NCC=C
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0.290n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Lund

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [3H]-SCH- 23390 from dopamine receptor D1


J Med Chem 35: 502-7 (1992)


BindingDB Entry DOI: 10.7270/Q2TH8N95
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227369
PNG
(CHEMBL268416)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)C(=O)Nc1ccccc1
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0.340n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227368
PNG
(CHEMBL8603)
Show SMILES CCOc1ccnc(n1)N1CCN(CC1)c1cc(N)c2cc(OC)c(OC)cc2n1
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0.420n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227374
PNG
(CHEMBL8369)
Show SMILES CCCNC(=O)N1CCN(CC1)c1cc(N)c2cc(OC)c(OC)cc2n1
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0.440n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410609
PNG
(CHEMBL198798)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C29H38N6O2S/c30-15-16-31-27(37)29(13-3-1-4-14-29)33-26(36)23-9-7-22(8-10-23)25-21-38-28(32-25)35-19-11-24(12-20-35)34-17-5-2-6-18-34/h7-10,21,24H,1-6,11-14,16-20H2,(H,31,37)(H,33,36)
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0.450n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227372
PNG
(CHEMBL8585)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)c1nccc(n1)N(C)C
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0.460n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410590
PNG
(CHEMBL200543)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCN(CC1)C1CCOCC1
Show InChI InChI=1S/C28H36N6O3S/c29-12-13-30-26(36)28(10-2-1-3-11-28)32-25(35)22-6-4-21(5-7-22)24-20-38-27(31-24)34-16-14-33(15-17-34)23-8-18-37-19-9-23/h4-7,20,23H,1-3,8-11,13-19H2,(H,30,36)(H,32,35)
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0.470n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410587
PNG
(CHEMBL200602)
Show SMILES COCCN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C26H34N6O3S/c1-35-18-17-31-13-15-32(16-14-31)25-29-22(19-36-25)20-5-7-21(8-6-20)23(33)30-26(9-3-2-4-10-26)24(34)28-12-11-27/h5-8,19H,2-4,9-10,12-18H2,1H3,(H,28,34)(H,30,33)
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0.480n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227373
PNG
(CHEMBL266119)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccccc1
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0.490n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.5n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50410903
PNG
(CHEMBL207598)
Show SMILES COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(o1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C36H51N7O8S/c1-22(2)18-27(31(45)35-41-40-34(51-35)24-12-14-25(15-13-24)43(7)8)38-33(47)29(20-50-9)39-32(46)28(19-30(44)37-21-36(4,5)6)42-52(48,49)26-16-10-23(3)11-17-26/h10-17,22,27-29,42H,18-21H2,1-9H3,(H,37,44)(H,38,47)(H,39,46)/t27-,28-,29-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome


J Med Chem 49: 2953-68 (2006)


Article DOI: 10.1021/jm058289o
BindingDB Entry DOI: 10.7270/Q2FF3S0S
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50410898
PNG
(CHEMBL205757)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)c1nnc(o1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C35H49N7O7S/c1-21(2)18-27(30(44)34-40-39-33(49-34)24-12-14-25(15-13-24)42(8)9)38-31(45)23(4)37-32(46)28(19-29(43)36-20-35(5,6)7)41-50(47,48)26-16-10-22(3)11-17-26/h10-17,21,23,27-28,41H,18-20H2,1-9H3,(H,36,43)(H,37,46)(H,38,45)/t23-,27-,28-/m0/s1
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0.510n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome


J Med Chem 49: 2953-68 (2006)


Article DOI: 10.1021/jm058289o
BindingDB Entry DOI: 10.7270/Q2FF3S0S
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410607
PNG
(CHEMBL200744)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(OC2CCNCC2)n1
Show InChI InChI=1S/C24H29N5O3S/c25-12-15-27-22(31)24(10-2-1-3-11-24)29-21(30)18-6-4-17(5-7-18)20-16-33-23(28-20)32-19-8-13-26-14-9-19/h4-7,16,19,26H,1-3,8-11,13-15H2,(H,27,31)(H,29,30)
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0.570n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410571
PNG
(CHEMBL200287)
Show SMILES CC(C)NC1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-19(2)30-22-10-16-33(17-11-22)26-31-23(18-36-26)20-6-8-21(9-7-20)24(34)32-27(12-4-3-5-13-27)25(35)29-15-14-28/h6-9,18-19,22,30H,3-5,10-13,15-17H2,1-2H3,(H,29,35)(H,32,34)
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0.590n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227381
PNG
(CHEMBL267804)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)c1nccc(C)n1
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0.630n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50410901
PNG
(CHEMBL206413)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1cccc(C)c1)C(=O)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C33H44N6O7S/c1-20(2)16-25(28(41)32-38-37-31(46-32)23-13-9-8-10-14-23)36-29(42)22(4)35-30(43)26(18-27(40)34-19-33(5,6)7)39-47(44,45)24-15-11-12-21(3)17-24/h8-15,17,20,22,25-26,39H,16,18-19H2,1-7H3,(H,34,40)(H,35,43)(H,36,42)/t22-,25-,26-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome


J Med Chem 49: 2953-68 (2006)


Article DOI: 10.1021/jm058289o
BindingDB Entry DOI: 10.7270/Q2FF3S0S
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410580
PNG
(CHEMBL435913)
Show SMILES CN1CCCC(C1)Oc1ccc(cc1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C28H34N4O3/c1-32-19-5-6-25(20-32)35-24-13-11-22(12-14-24)21-7-9-23(10-8-21)26(33)31-28(15-3-2-4-16-28)27(34)30-18-17-29/h7-14,25H,2-6,15-16,18-20H2,1H3,(H,30,34)(H,31,33)
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0.670n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50225695
PNG
(CHEMBL154624)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1Oc2ccccc2OC1C
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 49-57 (1987)


BindingDB Entry DOI: 10.7270/Q24J0HCH
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM26267
PNG
(RO-154513 | Ro15-4513 | [3H]Ro15-4513 | ethyl 12-a...)
Show SMILES CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(ccc-21)N=[N+]=[N-]
Show InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50410904
PNG
(CHEMBL377532)
Show SMILES COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C34H46N6O8S/c1-21(2)17-25(29(42)33-39-38-32(48-33)23-11-9-8-10-12-23)36-31(44)27(19-47-7)37-30(43)26(18-28(41)35-20-34(4,5)6)40-49(45,46)24-15-13-22(3)14-16-24/h8-16,21,25-27,40H,17-20H2,1-7H3,(H,35,41)(H,36,44)(H,37,43)/t25-,26-,27-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome


J Med Chem 49: 2953-68 (2006)


Article DOI: 10.1021/jm058289o
BindingDB Entry DOI: 10.7270/Q2FF3S0S
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50410899
PNG
(CHEMBL383674)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C33H44N6O7S/c1-20(2)17-25(28(41)32-38-37-31(46-32)23-11-9-8-10-12-23)36-29(42)22(4)35-30(43)26(18-27(40)34-19-33(5,6)7)39-47(44,45)24-15-13-21(3)14-16-24/h8-16,20,22,25-26,39H,17-19H2,1-7H3,(H,34,40)(H,35,43)(H,36,42)/t22-,25-,26-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome


J Med Chem 49: 2953-68 (2006)


Article DOI: 10.1021/jm058289o
BindingDB Entry DOI: 10.7270/Q2FF3S0S
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410575
PNG
(CHEMBL199470)
Show SMILES CN(C)C1CCN(C1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H32N6O2S/c1-30(2)20-10-15-31(16-20)24-28-21(17-34-24)18-6-8-19(9-7-18)22(32)29-25(11-4-3-5-12-25)23(33)27-14-13-26/h6-9,17,20H,3-5,10-12,14-16H2,1-2H3,(H,27,33)(H,29,32)
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0.790n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188295
PNG
((R,S)-4-methyl-2-[3'-(2-piperazin-1-yl-thiazol-4-y...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCNCC1
Show InChI InChI=1S/C27H31N5OS/c1-19(2)15-24(26(33)30-10-9-28)22-7-3-5-20(16-22)21-6-4-8-23(17-21)25-18-34-27(31-25)32-13-11-29-12-14-32/h3-8,16-19,24,29H,10-15H2,1-2H3,(H,30,33)
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0.800n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227380
PNG
(CHEMBL8632)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
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0.810n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154036
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(4-phenyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c28-23(14-18-10-12-22(32)13-11-18)27(33)31-17-21-9-5-4-8-20(21)15-25(31)26-29-16-24(30-26)19-6-2-1-3-7-19/h1-13,16,23,25,32H,14-15,17,28H2,(H,29,30)/t23-,25-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410591
PNG
(CHEMBL200506)
Show SMILES CN1CCN(Cc2nc(cs2)-c2ccc(cc2)C(=O)NC2(CCCCC2)C(=O)NCC#N)CC1
Show InChI InChI=1S/C25H32N6O2S/c1-30-13-15-31(16-14-30)17-22-28-21(18-34-22)19-5-7-20(8-6-19)23(32)29-25(9-3-2-4-10-25)24(33)27-12-11-26/h5-8,18H,2-4,9-10,12-17H2,1H3,(H,27,33)(H,29,32)
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0.940n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410612
PNG
(CHEMBL200166)
Show SMILES CN1CCC(C)(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C26H33N5O2S/c1-25(12-16-31(2)17-13-25)24-29-21(18-34-24)19-6-8-20(9-7-19)22(32)30-26(10-4-3-5-11-26)23(33)28-15-14-27/h6-9,18H,3-5,10-13,15-17H2,1-2H3,(H,28,33)(H,30,32)
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0.950n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50374399
PNG
(CHEMBL209293)
Show SMILES CCC[C@H](NC(=O)C1(CCCCC1)NC(=O)c1ccc(cc1)N(C)C)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C27H33N5O5/c1-4-9-20(22(33)25-31-30-24(37-25)21-10-8-17-36-21)28-26(35)27(15-6-5-7-16-27)29-23(34)18-11-13-19(14-12-18)32(2)3/h8,10-14,17,20H,4-7,9,15-16H2,1-3H3,(H,28,35)(H,29,34)/t20-/m0/s1
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0.950n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50410979
PNG
(CHEMBL207347)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C25H29N3O6/c1-4-9-19(21(29)24-28-27-23(34-24)20-12-8-13-32-20)26-22(30)18(14-16(2)3)25(31)33-15-17-10-6-5-7-11-17/h5-8,10-13,16,18-19H,4,9,14-15H2,1-3H3,(H,26,30)/t18-,19-/m0/s1
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1n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 16: 2909-14 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.001
BindingDB Entry DOI: 10.7270/Q2QN6808
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM86731
PNG
(CAS_74191-85-8 | DOXAZOSIN | Doxazosin | UK 33,274)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Show InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 30: 49-57 (1987)


BindingDB Entry DOI: 10.7270/Q24J0HCH
More data for this
Ligand-Target Pair
GABA A Alpha2Beta1Gamma2


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
GABA A Alpha2Beta1Gamma2


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227378
PNG
(CHEMBL8426)
Show SMILES COc1cc2nc(cc(N)c2cc1OC)N1CCN(CC1)C(C)=O
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 31: 1031-5 (1988)


BindingDB Entry DOI: 10.7270/Q29W0HPJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50001765
PNG
(8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...)
Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188297
PNG
((R,S)-4-methyl-2-{3'-[2-(4-methyl-piperazin-1-yl)-...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C28H33N5OS/c1-20(2)16-25(27(34)30-11-10-29)23-8-4-6-21(17-23)22-7-5-9-24(18-22)26-19-35-28(31-26)33-14-12-32(3)13-15-33/h4-9,17-20,25H,11-16H2,1-3H3,(H,30,34)
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50017320
PNG
(8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-tria...)
Show SMILES CC(C)(C)OC(=O)c1ncn-2c1C1CCCN1C(=O)c1c(Br)cccc-21
Show InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Mol Pharmacol 43: 970-5 (1993)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2ZS2V1S
More data for this
Ligand-Target Pair
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