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Compile Data Set for Download or QSAR

Found 1917 hits with Last Name = 'rahman' and Initial = 'a'   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50550812
PNG
(CHEMBL4756283)
Show SMILES CCCn1c2ncn(NC(N)=O)c(=N)c2sc1=S
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0.00380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50493145
PNG
(CHEMBL2419149)
Show SMILES Brc1ccc(\C=N\c2c(sc(=S)n2-c2ccccc2)C#N)cc1
Show InChI InChI=1S/C17H10BrN3S2/c18-13-8-6-12(7-9-13)11-20-16-15(10-19)23-17(22)21(16)14-4-2-1-3-5-14/h1-9,11H/b20-11+
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0.00420n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50527134
PNG
(CHEMBL4471306 | US20230295213, Compound a)
Show SMILES C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccccc1F |r|
Show InChI InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human CD73


J Med Chem 63: 2941-2957 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01611
BindingDB Entry DOI: 10.7270/Q2NS0ZBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550819
PNG
(CHEMBL4796077)
Show SMILES Cc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
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0.0628n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550824
PNG
(CHEMBL4797181)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(c(s1)C(=O)c1ccc(C)cc1)-c1ccccc1
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0.0709n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550832
PNG
(CHEMBL4764086)
Show SMILES Clc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
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0.0867n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550813
PNG
(CHEMBL1316674)
Show SMILES CCCCn1c(=O)n(CCCO)c2nc([nH]c2c1=O)C12CC3CC1CC(C2)C3 |TLB:22:21:26:23.24,THB:22:23:26:20.21.27,24:23:20:26.25.27,24:25:20:23.22|
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0.124n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.190n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
5'-nucleotidase


(Homo sapiens (Human))
BDBM50527135
PNG
(CHEMBL4452072)
Show SMILES CN(Cc1ccccc1)c1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H24ClN5O9P2/c1-24(7-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(9-21-13)18-15(27)14(26)12(34-18)8-33-36(31,32)10-35(28,29)30/h2-6,9,12,14-15,18,26-27H,7-8,10H2,1H3,(H,31,32)(H2,28,29,30)/t12-,14-,15-,18-/m1/s1
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0.318n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human CD73


J Med Chem 63: 2941-2957 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01611
BindingDB Entry DOI: 10.7270/Q2NS0ZBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550819
PNG
(CHEMBL4796077)
Show SMILES Cc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
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0.348n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550819
PNG
(CHEMBL4796077)
Show SMILES Cc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
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0.348n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50315539
PNG
(8-(2-Thioxo-7(3-propyl)-2-(2-furyl)thiazolo[4,3-e]...)
Show SMILES CCCn1c2ncn3nc(nc3c2sc1=S)-c1ccco1
Show InChI InChI=1S/C13H11N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h3-4,6-7H,2,5H2,1H3
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0.380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50308505
PNG
(CHEMBL589080 | N-[5-pyridin-4-yl-4-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc(NC(C)=O)sc1-c1ccncc1
Show InChI InChI=1S/C19H19N3O4S/c1-11(23)21-19-22-16(18(27-19)12-5-7-20-8-6-12)13-9-14(24-2)17(26-4)15(10-13)25-3/h5-10H,1-4H3,(H,21,22,23)
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0.400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50002402
PNG
(CHEMBL194643)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348176
PNG
(CHEMBL1562432)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1cc(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C16H14Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8,20H,3,6H2,1-2H3/t8-/m1/s1
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0.441n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50364063
PNG
(CHEMBL1950649)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |r,wU:7.12,5.4,28.34,wD:8.8,10.11,25.27,(-2.37,-48.53,;-1.04,-49.31,;.3,-48.55,;1.62,-49.33,;1.61,-50.87,;2.93,-48.59,;2.94,-47.1,;4.43,-46.64,;5.27,-47.83,;6.72,-47.84,;4.37,-49.06,;4.85,-50.53,;4.89,-45.21,;3.96,-43.88,;4.91,-42.6,;6.23,-43.05,;7.53,-42.29,;7.52,-40.78,;8.97,-43.12,;8.97,-44.75,;7.59,-45.54,;6.24,-44.75,;10.31,-45.52,;11.64,-46.29,;12.97,-47.06,;14.3,-46.29,;15.63,-47.07,;16.96,-46.31,;16.97,-44.77,;15.64,-43.99,;14.3,-44.76,;18.31,-44,;18.32,-42.46,;19.64,-44.78,;20.98,-44.02,)|
Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor


ACS Med Chem Lett 2: 890-895 (2011)


Article DOI: 10.1021/ml200189u
BindingDB Entry DOI: 10.7270/Q20R9QF4
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550824
PNG
(CHEMBL4797181)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(c(s1)C(=O)c1ccc(C)cc1)-c1ccccc1
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0.529n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550824
PNG
(CHEMBL4797181)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(c(s1)C(=O)c1ccc(C)cc1)-c1ccccc1
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0.529n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50492052
PNG
(CHEMBL2391834)
Show SMILES O=C(Nc1nc(c(s1)-c1ccncc1)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C19H13N3O2S/c23-18(15-7-4-12-24-15)22-19-21-16(13-5-2-1-3-6-13)17(25-19)14-8-10-20-11-9-14/h1-12H,(H,21,22,23)
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0.580n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50550813
PNG
(CHEMBL1316674)
Show SMILES CCCCn1c(=O)n(CCCO)c2nc([nH]c2c1=O)C12CC3CC1CC(C2)C3 |TLB:22:21:26:23.24,THB:22:23:26:20.21.27,24:23:20:26.25.27,24:25:20:23.22|
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0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.740n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
5'-nucleotidase


(Rattus norvegicus (Rat))
BDBM50527135
PNG
(CHEMBL4452072)
Show SMILES CN(Cc1ccccc1)c1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H24ClN5O9P2/c1-24(7-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(9-21-13)18-15(27)14(26)12(34-18)8-33-36(31,32)10-35(28,29)30/h2-6,9,12,14-15,18,26-27H,7-8,10H2,1H3,(H,31,32)(H2,28,29,30)/t12-,14-,15-,18-/m1/s1
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0.746n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat CD73


J Med Chem 63: 2941-2957 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01611
BindingDB Entry DOI: 10.7270/Q2NS0ZBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Procathepsin L


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002366
PNG
(CHEMBL433985)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550832
PNG
(CHEMBL4764086)
Show SMILES Clc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
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0.939n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550832
PNG
(CHEMBL4764086)
Show SMILES Clc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
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0.939n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550826
PNG
(CHEMBL4795542)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(c(s1)C(=O)c1ccc(Cl)cc1)-c1ccccc1
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50002400
PNG
(CHEMBL382286)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C28H32N4O5S/c1-19(2)17-24(31-27(34)22-12-7-10-20-9-3-4-11-21(20)22)28(35)30-23-13-8-16-32(18-25(23)33)38(36,37)26-14-5-6-15-29-26/h3-7,9-12,14-15,19,23-24H,8,13,16-18H2,1-2H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550827
PNG
(CHEMBL4755914)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50002367
PNG
(CHEMBL407633)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H28N4O6S/c34-24-19-33(40(37,38)27-14-6-7-15-30-27)16-8-12-22(24)31-28(35)23(17-20-9-2-1-3-10-20)32-29(36)26-18-21-11-4-5-13-25(21)39-26/h1-7,9-11,13-15,18,22-23H,8,12,16-17,19H2,(H,31,35)(H,32,36)/t22-,23-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550825
PNG
(CHEMBL4790122)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(c(s1)C(=O)c1ccc(OC)cc1)-c1ccccc1
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1.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50513670
PNG
(CHEMBL4526109)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(\C)=N\Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O2S/c1-15(21-22-17-5-9-19(10-6-17)27(20,25)26)16-3-7-18(8-4-16)24-13-11-23(2)12-14-24/h3-10,22H,11-14H2,1-2H3,(H2,20,25,26)/b21-15+
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2n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay


Eur J Med Chem 179: 547-556 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.081
BindingDB Entry DOI: 10.7270/Q2736V81
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B/3C/3D/3E


(Homo sapiens (Human))
BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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2n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]-GR-65,630 binding to 5-hydroxytryptamine 3 receptor expressed in NG 108-15 cells


J Med Chem 39: 4017-26 (1996)


Article DOI: 10.1021/jm9603936
BindingDB Entry DOI: 10.7270/Q23F4NQT
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50348174
PNG
(CHEMBL1625681)
Show SMILES CC[C@@H]1Cn2c(N1)c1nc(nc1n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3/t11-/m1/s1
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2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50550812
PNG
(CHEMBL4756283)
Show SMILES CCCn1c2ncn(NC(N)=O)c(=N)c2sc1=S
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2.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550834
PNG
(CHEMBL4784975)
Show SMILES Fc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)c(F)c1
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2.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50492052
PNG
(CHEMBL2391834)
Show SMILES O=C(Nc1nc(c(s1)-c1ccncc1)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C19H13N3O2S/c23-18(15-7-4-12-24-15)22-19-21-16(13-5-2-1-3-6-13)17(25-19)14-8-10-20-11-9-14/h1-12H,(H,21,22,23)
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2.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550834
PNG
(CHEMBL4784975)
Show SMILES Fc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)c(F)c1
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2.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50550834
PNG
(CHEMBL4784975)
Show SMILES Fc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)c(F)c1
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2.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111879
BindingDB Entry DOI: 10.7270/Q24T6P0P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B/3C/3D/3E


(Homo sapiens (Human))
BDBM50053631
PNG
(2-(4-Methyl-piperazin-1-yl)-quinoline | 2-(4-methy...)
Show SMILES CN1CCN(CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3
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3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [3H]-GR-65,630 binding to 5-hydroxytryptamine 3 receptor expressed in NG 108-15 cells


J Med Chem 39: 4017-26 (1996)


Article DOI: 10.1021/jm9603936
BindingDB Entry DOI: 10.7270/Q23F4NQT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50513665
PNG
(CHEMBL4454770)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N\N=C\c1ccc(cc1)N1CCCC1
Show InChI InChI=1S/C18H20N4O3S/c19-26(24,25)17-9-5-15(6-10-17)18(23)21-20-13-14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13H,1-2,11-12H2,(H,21,23)(H2,19,24,25)/b20-13+
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3.10n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay


Eur J Med Chem 179: 547-556 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.081
BindingDB Entry DOI: 10.7270/Q2736V81
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
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