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Compile Data Set for Download or QSAR

Found 15644 hits with Last Name = 'ram' and Initial = 's'   
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
Plasminogen


(Homo sapiens (Human))
BDBM50017932
PNG
(CHEMBL3289039)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(Oc2ccc(N)cc2)cc(Oc2ccc(cc2)C(N)=N)c1
Show InChI InChI=1S/C26H29N5O3/c27-18-3-7-20(8-4-18)31-26(32)17-13-23(33-21-9-1-16(2-10-21)25(29)30)15-24(14-17)34-22-11-5-19(28)6-12-22/h1-2,5-6,9-15,18,20H,3-4,7-8,27-28H2,(H3,29,30)(H,31,32)/t18-,20-
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0n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50017933
PNG
(CHEMBL3289299)
Show SMILES NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(c2)C(=O)N[C@H]2CC[C@H](N)CC2)cc1
Show InChI InChI=1S/C27H32N4O3/c28-16-18-1-9-23(10-2-18)33-25-13-20(27(32)31-22-7-5-21(30)6-8-22)14-26(15-25)34-24-11-3-19(17-29)4-12-24/h1-4,9-15,21-22H,5-8,16-17,28-30H2,(H,31,32)/t21-,22-
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0n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50017894
PNG
(CHEMBL3289040)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1cc(Oc2ccc(cc2)C(N)=N)cc(Oc2ccc(N)nc2)c1
Show InChI InChI=1S/C25H28N6O3/c26-17-3-5-18(6-4-17)31-25(32)16-11-21(33-19-7-1-15(2-8-19)24(28)29)13-22(12-16)34-20-9-10-23(27)30-14-20/h1-2,7-14,17-18H,3-6,26H2,(H2,27,30)(H3,28,29)(H,31,32)/t17-,18-
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0n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.000800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Wild-type kappa opioid receptor expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


Article DOI: 10.1021/jm990583r
BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.0100n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development-NatSynDrugs and Dipartimento di Biotecnologie, Chimica e Farmacia, University of Siena , via Aldo Moro 2, 53100 Siena, Italy ; European Res

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.0600n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development-NatSynDrugs and Dipartimento di Biotecnologie, Chimica e Farmacia, University of Siena , via Aldo Moro 2, 53100 Siena, Italy ; European Res

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50017931
PNG
(CHEMBL3289302)
Show SMILES NCCC1CCN(CC1)C(=O)[C@@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(c1)C1CCC(N)=NC1
Show InChI InChI=1S/C28H39N7O3S/c29-12-9-19-10-13-35(14-11-19)28(36)25(16-20-3-1-5-22(15-20)27(31)32)34-39(37,38)24-6-2-4-21(17-24)23-7-8-26(30)33-18-23/h1-6,15,17,19,23,25,34H,7-14,16,18,29H2,(H2,30,33)(H3,31,32)/t23?,25-/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide


Bioorg Med Chem 22: 3187-203 (2014)


Article DOI: 10.1016/j.bmc.2014.04.013
BindingDB Entry DOI: 10.7270/Q2J967ZD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123054
PNG
(US8742134, (1))
Show SMILES C[C@@](C1CCCC1)(C(=O)O[C@@H]1CC2CCC1[N+]2(C)C)c1ccccc1
Show InChI InChI=1S/C22H32NO2/c1-22(17-11-7-8-12-17,16-9-5-4-6-10-16)21(24)25-20-15-18-13-14-19(20)23(18,2)3/h4-6,9-10,17-20H,7-8,11-15H2,1-3H3/q+1/t18?,19?,20-,22-/m1/s1
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US Patent
0.160 -55.3 0.230n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50395423
PNG
(CHEMBL2165084)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C24H27N3O3/c25-23(28)20-14-16-27(18-20)21-12-8-13-22(17-21)30-24(29)26-15-7-2-1-4-9-19-10-5-3-6-11-19/h3,5-6,8,10-14,16-18H,1-2,4,7,9,15H2,(H2,25,28)(H,26,29)
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0.160n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...


J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50107375
PNG
(CHEMBL3601459)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccccc1
Show InChI InChI=1S/C21H20ClN5O3S/c1-13-20(19-12-18(25-26(19)14(2)28)15-6-4-3-5-7-15)21(22)27(24-13)16-8-10-17(11-9-16)31(23,29)30/h3-11,19H,12H2,1-2H3,(H2,23,29,30)
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0.170n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123056
PNG
(US8742134, (3) | US8742134, (8))
Show SMILES C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21+/m0/s1
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US Patent
0.180 -55.1 0.25n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123055
PNG
(US8742134, (2) | US8742134, (7))
Show SMILES C[N+]1(C)C2CCC1[C@@H](C2)OC(=O)[C@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21-/m1/s1
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US Patent
0.180 -55.1 0.25n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50395424
PNG
(CHEMBL2165083)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(OC(=O)NCCCCCCCCCC#C)c1
Show InChI InChI=1S/C23H29N3O3/c1-2-3-4-5-6-7-8-9-10-15-25-23(28)29-21-13-11-12-20(17-21)26-16-14-19(18-26)22(24)27/h1,11-14,16-18H,3-10,15H2,(H2,24,27)(H,25,28)
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0.180n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...


J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27076
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-(dihydroxyborany...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
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0.200 -56.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123057
PNG
(US8742134, (4) | US8742134, (5) | US8742134, (6))
Show SMILES C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@@](O)(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21-/m0/s1
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US Patent
0.220 -54.6 0.300n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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0.230n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development-NatSynDrugs and Dipartimento di Biotecnologie, Chimica e Farmacia, University of Siena , via Aldo Moro 2, 53100 Siena, Italy ; European Res

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50107371
PNG
(CHEMBL3601463)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19Cl2N5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
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0.260n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50107370
PNG
(CHEMBL3601464)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(Br)cc1
Show InChI InChI=1S/C21H19BrClN5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
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0.300n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50107340
PNG
(CHEMBL3601395)
Show SMILES Cc1nn(c(Cl)c1C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccc(Br)cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H22BrClN6O4S2/c1-15-24(25(27)33(30-15)19-8-12-21(13-9-19)39(29,36)37)23-14-22(16-2-4-17(26)5-3-16)31-32(23)18-6-10-20(11-7-18)38(28,34)35/h2-13,23H,14H2,1H3,(H2,28,34,35)(H2,29,36,37)
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0.470n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
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
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50395421
PNG
(CHEMBL2165094)
Show SMILES Cc1cc(C(N)=O)c(o1)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C25H28N2O4/c1-18-16-22(24(26)28)23(30-18)20-13-9-14-21(17-20)31-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29)
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0.490n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...


J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50395420
PNG
(CHEMBL2165070)
Show SMILES Cc1cc(C(N)=O)c(s1)-c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C25H28N2O3S/c1-18-16-22(24(26)28)23(31-18)20-13-9-14-21(17-20)30-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29)
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0.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition mea...


J Med Chem 55: 6898-915 (2012)


Article DOI: 10.1021/jm300689c
BindingDB Entry DOI: 10.7270/Q2ZK5HSK
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
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27072
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-t...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
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0.5 -54.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50107373
PNG
(CHEMBL3601461)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)C(C)=O
Show InChI InChI=1S/C22H22ClN5O4S/c1-13-21(22(23)28(25-13)16-6-10-18(11-7-16)33(24,30)31)20-12-19(26-27(20)14(2)29)15-4-8-17(32-3)9-5-15/h4-11,20H,12H2,1-3H3,(H2,24,30,31)
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0.540n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50107374
PNG
(CHEMBL3601460)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(C)cc1
Show InChI InChI=1S/C22H22ClN5O3S/c1-13-4-6-16(7-5-13)19-12-20(27(26-19)15(3)29)21-14(2)25-28(22(21)23)17-8-10-18(11-9-17)32(24,30)31/h4-11,20H,12H2,1-3H3,(H2,24,30,31)
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0.540n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50107372
PNG
(CHEMBL3601462)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H19ClFN5O3S/c1-12-20(21(22)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(23)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
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0.570n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50107375
PNG
(CHEMBL3601459)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccccc1
Show InChI InChI=1S/C21H20ClN5O3S/c1-13-20(19-12-18(25-26(19)14(2)28)15-6-4-3-5-7-15)21(22)27(24-13)16-8-10-17(11-9-16)31(23,29)30/h3-11,19H,12H2,1-2H3,(H2,23,29,30)
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0.580n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
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
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding constant against E203Q,D204N,D206N EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


Article DOI: 10.1021/jm990583r
BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50107368
PNG
(CHEMBL3601391)
Show SMILES Cc1nn(c(Cl)c1C1CC(=NN1c1ccc(cc1)S(N)(=O)=O)c1ccc(C)cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C26H25ClN6O4S2/c1-16-3-5-18(6-4-16)23-15-24(32(31-23)19-7-11-21(12-8-19)38(28,34)35)25-17(2)30-33(26(25)27)20-9-13-22(14-10-20)39(29,36)37/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
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0.600n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.096
BindingDB Entry DOI: 10.7270/Q2PC345N
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.780n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development-NatSynDrugs and Dipartimento di Biotecnologie, Chimica e Farmacia, University of Siena , via Aldo Moro 2, 53100 Siena, Italy ; European Res

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
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
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM178103
PNG
(MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...)
Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN
Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
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0.800n/a 4n/an/an/an/an/an/a



University of Toronto



Assay Description
In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...


ACS Chem Biol 11: 772-81 (2016)


Article DOI: 10.1021/acschembio.5b00839
BindingDB Entry DOI: 10.7270/Q2765D4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50277679
PNG
(CHEMBL484006 | N-(4-(4-(4-tert-butylpiperazin-1-yl...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(CC2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H34N8OS/c1-6-23(34)26-18-7-9-19(10-8-18)35-24-28-20(27-21-15-17(2)30-31-21)16-22(29-24)32-11-13-33(14-12-32)25(3,4)5/h7-10,15-16H,6,11-14H2,1-5H3,(H,26,34)(H2,27,28,29,30,31)
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0.800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B by time dependent kinetic study


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis at 37 degC by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
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
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding constant against wild type EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


Article DOI: 10.1021/jm990583r
BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.820n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development-NatSynDrugs and Dipartimento di Biotecnologie, Chimica e Farmacia, University of Siena , via Aldo Moro 2, 53100 Siena, Italy ; European Res

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
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