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Compile Data Set for Download or QSAR

Found 3200 hits with Last Name = 'shi' and Initial = 'l'   
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 deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase.


J Med Chem 26: 1478-82 (1983)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29Z95GT
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |r,c:18|
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase


J Med Chem 26: 1478-82 (1983)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29Z95GT
More data for this
Ligand-Target Pair
GALR1


(RAT)
BDBM50273370
PNG
((2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-(2-aminoacetamid...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |r,wU:106.112,4.4,8.12,32.33,37.40,43.48,51.56,63.76,wD:149.157,138.145,134.142,125.131,114.119,99.104,92.96,16.25,59.60,79.83,(16.53,-9.13,;15.19,-9.9,;15.2,-11.44,;13.86,-9.13,;12.52,-9.9,;11.19,-9.13,;11.19,-7.59,;12.53,-6.82,;9.86,-6.82,;9.86,-5.28,;11.2,-4.51,;12.52,-5.28,;11.2,-2.97,;8.13,-7.82,;6.39,-6.82,;6.39,-5.28,;4.66,-7.83,;4.66,-9.36,;5.99,-10.13,;5.99,-11.67,;7.32,-12.44,;8.66,-11.67,;9.99,-12.44,;8.66,-10.13,;7.33,-9.36,;2.92,-6.82,;2.92,-5.28,;4.26,-4.52,;1.19,-4.28,;1.19,-2.75,;2.52,-1.97,;3.86,-2.74,;2.52,-.43,;3.86,.34,;1.2,.34,;1.19,1.88,;2.53,2.65,;-.14,2.65,;-.14,4.19,;1.19,4.96,;-1.48,1.88,;-2.81,2.65,;-2.81,4.19,;-4.14,1.88,;-5.48,2.64,;-5.47,4.19,;-6.81,4.96,;-4.14,4.96,;-4.15,.34,;-5.48,-.43,;-6.81,.34,;-5.48,-1.97,;-6.81,-2.74,;-8.14,-1.97,;-8.14,-.43,;-9.47,-2.74,;-4.14,-2.74,;-4.14,-4.28,;-5.48,-5.05,;-2.81,-5.05,;-2.81,-6.59,;-1.48,-7.36,;-.15,-6.59,;-1.48,-8.9,;-2.85,-9.59,;-4.14,-8.76,;-4.22,-7.22,;-5.71,-6.82,;-6.55,-8.12,;-8.07,-8.35,;-8.62,-9.79,;-7.65,-10.99,;-6.13,-10.75,;-5.58,-9.31,;-.14,-9.67,;1.19,-8.9,;1.19,-7.36,;2.53,-9.67,;2.53,-11.21,;-1.47,-4.28,;-.15,-5.05,;-1.47,-2.74,;12.53,-11.44,;13.86,-12.21,;11.19,-12.21,;11.19,-13.75,;12.53,-14.52,;13.86,-13.75,;12.53,-16.06,;11.28,-16.96,;11.76,-18.43,;13.29,-18.43,;13.77,-16.97,;15.24,-16.49,;15.64,-15,;16.65,-17.91,;16.41,-19.42,;17.78,-20.13,;18.87,-19.04,;18.18,-17.67,;19.08,-15.88,;20.62,-15.8,;18.31,-14.55,;16.78,-14.38,;16.46,-12.88,;17.8,-12.12,;18.94,-13.14,;20.31,-12.44,;21.65,-13.21,;20.31,-10.9,;21.64,-10.13,;22.97,-10.89,;24.3,-10.12,;22.98,-12.43,;24.31,-13.2,;24.32,-14.74,;25.65,-15.5,;25.66,-17.04,;26.99,-17.81,;28.33,-17.04,;28.32,-15.5,;26.99,-14.73,;25.64,-12.43,;25.64,-10.89,;26.98,-13.19,;28.31,-12.42,;29.65,-13.18,;30.98,-12.41,;28.31,-10.88,;26.97,-10.11,;29.64,-10.1,;31.05,-10.72,;32.07,-9.57,;31.3,-8.24,;29.8,-8.57,;28.51,-7.72,;27.17,-8.47,;28.53,-6.17,;29.88,-5.42,;31.2,-6.21,;32.54,-5.45,;32.56,-3.91,;33.91,-3.16,;35.23,-3.95,;35.21,-5.49,;33.87,-6.24,;29.9,-3.88,;31.24,-3.12,;28.57,-3.1,;28.59,-1.55,;29.93,-.8,;29.95,.74,;28.63,1.53,;28.65,3.07,;29.99,3.82,;30.01,5.36,;31.32,3.03,;27.27,-.77,;27.29,.77,;25.92,-1.52,)|
Show InChI InChI=1S/C107H153N27O26/c1-57(2)42-70(123-93(147)71(43-58(3)4)124-95(149)74(47-64-33-35-66(138)36-34-64)121-86(141)52-115-91(145)60(7)118-100(154)78(55-135)128-98(152)77(49-84(109)139)125-94(148)72(44-59(5)6)127-103(157)89(61(8)137)130-99(153)76(119-85(140)50-108)48-65-51-114-68-27-16-15-26-67(65)68)92(146)117-54-88(143)131-38-20-31-82(131)105(159)134-41-21-32-83(134)106(160)133-40-18-29-80(133)101(155)116-53-87(142)120-73(45-62-22-11-9-12-23-62)96(150)129-79(56-136)104(158)132-39-19-30-81(132)102(156)126-75(46-63-24-13-10-14-25-63)97(151)122-69(90(110)144)28-17-37-113-107(111)112/h9-16,22-27,33-36,51,57-61,69-83,89,114,135-138H,17-21,28-32,37-50,52-56,108H2,1-8H3,(H2,109,139)(H2,110,144)(H,115,145)(H,116,155)(H,117,146)(H,118,154)(H,119,140)(H,120,142)(H,121,141)(H,122,151)(H,123,147)(H,124,149)(H,125,148)(H,126,156)(H,127,157)(H,128,152)(H,129,150)(H,130,153)(H4,111,112,113)/t60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




FEBS Lett 405: 285-90 (1997)


Article DOI: 10.1016/s0014-5793(97)00196-8
BindingDB Entry DOI: 10.7270/Q2VH5MBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279404
PNG
(CHEMBL447388 | cis-2-(5-Ethoxy-3-pyridinyl)octahyd...)
Show SMILES CCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C13H19N3O/c1-2-17-13-3-12(6-15-7-13)16-8-10-4-14-5-11(10)9-16/h3,6-7,10-11,14H,2,4-5,8-9H2,1H3/t10-,11+
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0.0350n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279405
PNG
(CHEMBL488772 | cis-3-(5-Propyloxy-3-pyridinyl)-3,7...)
Show SMILES CCCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C14H21N3O/c1-2-3-18-14-4-13(7-16-8-14)17-9-11-5-15-6-12(11)10-17/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3/t11-,12+
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0.0410n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0470n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50278878
PNG
(CHEMBL502567 | cis-3-(5-Isopropyloxy-3-pyridinyl)-...)
Show SMILES CC(C)Oc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C14H21N3O/c1-10(2)18-14-3-13(6-16-7-14)17-8-11-4-15-5-12(11)9-17/h3,6-7,10-12,15H,4-5,8-9H2,1-2H3/t11-,12+
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0.0510n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50278877
PNG
(CHEMBL524911 | cis-2-(5-(Benzyloxy)pyridin-3-yl)oc...)
Show SMILES C(Oc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1)c1ccccc1 |r|
Show InChI InChI=1S/C18H21N3O/c1-2-4-14(5-3-1)13-22-18-6-17(9-20-10-18)21-11-15-7-19-8-16(15)12-21/h1-6,9-10,15-16,19H,7-8,11-13H2/t15-,16+
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0.0580n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279402
PNG
(CHEMBL486511 | cis-2-(5-Bromopyridin-3-yl)-octahyd...)
Show SMILES Brc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C11H14BrN3/c12-10-1-11(5-14-4-10)15-6-8-2-13-3-9(8)7-15/h1,4-5,8-9,13H,2-3,6-7H2/t8-,9+
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0.0600n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
GALR1


(RAT)
BDBM85070
PNG
(Galanin, Porcine)
Show SMILES CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(C)O)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(O)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(N)=O |(22.15,12.84,;20.71,12.32,;20.44,10.8,;21.61,9.81,;18.99,10.28,;18.72,8.76,;19.9,7.77,;21.34,8.3,;19.63,6.25,;18.18,5.73,;20.8,5.26,;20.53,3.75,;19.09,3.22,;21.71,2.75,;21.44,1.24,;19.99,.71,;18.72,1.58,;17.5,.63,;18.03,-.82,;19.57,-.77,;23.16,3.28,;24.34,2.29,;24.07,.77,;25.79,2.81,;26.21,4.29,;27.75,4.34,;28.28,2.89,;27.06,1.95,;27.11,.41,;25.81,-.41,;28.47,-.32,;28.52,-1.86,;29.88,-2.58,;31.19,-1.77,;29.93,-4.12,;31.29,-4.85,;32.6,-4.03,;33.96,-4.76,;32.55,-2.49,;28.62,-4.93,;28.68,-6.47,;30.2,-6.69,;27.73,-7.69,;26.22,-8,;25.19,-6.86,;23.68,-7.17,;25.67,-5.39,;28.3,-9.11,;27.35,-10.33,;25.82,-10.11,;27.92,-11.76,;26.97,-12.97,;25.45,-12.75,;24.87,-11.32,;23.35,-11.1,;22.4,-12.32,;20.88,-12.1,;22.97,-13.75,;24.5,-13.96,;29.45,-11.97,;30.02,-13.4,;29.07,-14.61,;31.55,-13.62,;32.12,-15.05,;33.65,-15.26,;34.6,-14.05,;34.22,-16.69,;33.27,-17.9,;35.75,-16.91,;36.32,-18.34,;35.37,-19.55,;37.85,-18.56,;38.8,-17.34,;38.22,-15.91,;38.42,-19.98,;39.94,-20.2,;40.89,-18.99,;40.52,-21.63,;42.04,-21.85,;42.99,-20.64,;44.52,-20.85,;42.42,-19.21,;39.57,-22.84,;40.14,-24.27,;41.65,-23.95,;39.66,-25.74,;38.36,-26.55,;37,-25.82,;35.69,-26.64,;36.95,-24.28,;40.69,-26.88,;40.21,-28.35,;38.71,-28.66,;41.24,-29.49,;40.76,-30.96,;41.79,-32.1,;43.3,-31.78,;41.31,-33.57,;39.81,-33.88,;39.33,-35.35,;40.23,-36.59,;39.33,-37.83,;37.87,-37.36,;36.54,-38.13,;35.2,-37.36,;35.2,-35.82,;36.54,-35.05,;37.87,-35.82,;42.34,-34.71,;43.85,-34.39,;44.33,-32.93,;44.88,-35.54,;46.39,-35.22,;42.75,-29.17,;43.78,-30.32,;43.23,-27.71,;17.81,11.27,;16.36,10.75,;18.08,12.79,;16.9,13.78,;15.45,13.25,;14.28,14.25,;12.83,13.72,;14.55,15.76,;17.17,15.3,;15.99,16.29,;18.62,15.82,;18.89,17.34,;17.37,17.61,;16.85,19.05,;15.33,19.32,;17.84,20.23,;20.34,17.86,;21.52,16.87,;21.33,19.04,;22.85,18.77,;23.37,17.32,;24.89,17.05,;26,18.12,;27.36,17.39,;27.09,15.88,;25.56,15.66,;23.84,19.95,;25.35,19.68,;23.31,21.39,;24.31,22.57,;25.82,22.3,;26.81,23.48,;28.33,23.21,;29.32,24.39,;30.84,24.12,;31.83,25.3,;31.36,22.67,;23.78,24.02,;22.27,24.29,;24.77,25.2,;24.25,26.65,;22.73,26.92,;22.21,28.36,;25.24,27.82,;26.76,27.55,;24.72,29.27,;25.71,30.45,;27.23,30.18,;28.22,31.36,;29.73,31.09,;30.73,32.27,;30.2,33.71,;28.69,33.98,;27.69,32.81,;25.19,31.9,;26.18,33.08,;23.67,32.17,;23.14,33.62,;24.14,34.79,;23.61,36.24,;22.13,36.67,;22.08,38.21,;23.53,38.73,;24.48,37.52,;21.63,33.89,;21.1,35.33,;20.64,32.71,;19.12,32.98,;18.6,34.43,;17.42,35.42,;17.69,36.93,;15.97,34.89,;18.13,31.8,;18.65,30.35,;16.61,32.07,;15.62,30.89,;16.14,29.44,;15.15,28.27,;15.68,26.82,;14.69,25.64,;15.21,24.19,;14.1,31.16,;13.58,32.61,;13.11,29.98,;11.6,30.25,;11.07,31.7,;9.56,31.97,;9.03,33.42,;7.52,33.69,;6.52,32.51,;5.01,32.78,;7.05,31.06,;8.56,30.79,;10.6,29.08,;9.09,29.35,;11.13,27.63,;10.14,26.45,;8.62,26.72,;8.1,28.17,;7.63,25.54,;6.11,25.81,;5.59,27.26,;4.07,27.53,;3.55,28.98,;3.08,26.35,;5.12,24.63,;3.6,24.9,;5.64,23.19,;4.65,22.01,;3.14,22.28,;5.18,20.56,;4.19,19.38,;6.69,20.29,)|
Show InChI InChI=1S/C146H213N43O40/c1-15-75(10)119(187-123(207)78(13)167-129(213)101(51-84-60-154-68-162-84)182-143(227)110-31-24-42-189(110)116(200)65-161-124(208)93(43-71(2)3)173-130(214)95(45-73(6)7)174-132(216)98(49-82-34-38-88(194)39-35-82)170-114(198)63-159-122(206)77(12)166-141(225)108(66-190)186-137(221)105(55-112(150)196)179-131(215)96(46-74(8)9)183-145(229)120(79(14)192)188-140(224)100(168-113(197)58-148)50-83-59-158-90-28-20-19-27-89(83)90)144(228)184-107(57-118(203)204)139(223)180-104(54-111(149)195)136(220)178-102(52-85-61-155-69-163-85)134(218)172-92(30-23-41-157-146(152)153)127(211)185-109(67-191)142(226)176-99(47-80-25-17-16-18-26-80)133(217)177-103(53-86-62-156-70-164-86)135(219)181-106(56-117(201)202)138(222)171-91(29-21-22-40-147)126(210)175-97(48-81-32-36-87(193)37-33-81)125(209)160-64-115(199)169-94(44-72(4)5)128(212)165-76(11)121(151)205/h16-20,25-28,32-39,59-62,68-79,91-110,119-120,158,190-194H,15,21-24,29-31,40-58,63-67,147-148H2,1-14H3,(H2,149,195)(H2,150,196)(H2,151,205)(H,154,162)(H,155,163)(H,156,164)(H,159,206)(H,160,209)(H,161,208)(H,165,212)(H,166,225)(H,167,213)(H,168,197)(H,169,199)(H,170,198)(H,171,222)(H,172,218)(H,173,214)(H,174,216)(H,175,210)(H,176,226)(H,177,217)(H,178,220)(H,179,215)(H,180,223)(H,181,219)(H,182,227)(H,183,229)(H,184,228)(H,185,211)(H,186,221)(H,187,207)(H,188,224)(H,201,202)(H,203,204)(H4,152,153,157)
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




FEBS Lett 405: 285-90 (1997)


Article DOI: 10.1016/s0014-5793(97)00196-8
BindingDB Entry DOI: 10.7270/Q2VH5MBC
More data for this
Ligand-Target Pair
GALR1


(RAT)
BDBM85072
PNG
(Galanin, Human)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O |wU:212.220,131.139,139.152,71.79,166.175,182.187,54.57,211.217,20.25,37.39,112.114,97.99,155.160,wD:202.210,102.111,123.131,93.95,81.87,174.183,160.167,60.68,186.203,4.4,12.16,43.51,29.33,218.224,(13.66,18.44,;13.66,16.9,;12.32,16.13,;14.99,16.13,;14.99,14.59,;16.32,13.82,;17.86,14.59,;17.86,16.13,;19.2,13.82,;20.53,14.59,;22.07,13.82,;22.07,12.28,;23.4,14.59,;23.4,16.13,;22.07,16.9,;22.07,18.44,;20.74,16.13,;24.74,13.82,;26.28,14.59,;26.28,16.13,;27.61,13.82,;27.61,12.28,;28.95,11.51,;28.95,9.97,;30.28,9.2,;31.61,9.97,;28.95,14.59,;30.49,13.82,;30.49,12.28,;31.82,14.59,;31.82,16.13,;33.15,16.9,;33.15,18.44,;34.49,16.13,;33.15,13.82,;32.43,3.03,;32.43,1.49,;31.1,3.8,;31.1,5.34,;32.43,6.11,;29.76,3.03,;28.22,3.8,;28.22,5.34,;26.89,3.03,;26.89,1.49,;28.22,.72,;28.22,-.82,;29.56,-1.59,;30.89,-.82,;30.89,.72,;29.56,1.49,;25.56,3.8,;24.02,3.03,;24.02,1.49,;22.68,3.8,;22.68,5.34,;24.02,6.11,;21.35,3.03,;19.81,3.8,;19.81,5.34,;18.47,3.03,;18.47,1.49,;19.81,.72,;19.81,-.82,;21.14,-1.59,;22.48,-.82,;23.81,-1.59,;22.48,.72,;17.14,3.8,;15.6,3.03,;15.6,1.49,;14.27,3.8,;14.27,5.34,;15.6,6.11,;17.01,5.49,;18.04,6.63,;17.27,7.97,;15.76,7.65,;12.93,3.03,;11.39,3.8,;11.39,5.34,;10.06,3.03,;10.06,1.49,;11.39,.72,;11.39,-.82,;12.73,1.49,;8.73,3.8,;7.19,3.03,;7.19,1.49,;5.85,3.8,;4.52,3.03,;5.24,-7.75,;5.24,-9.29,;6.57,-6.98,;7.91,-7.75,;9.45,-6.98,;9.45,-5.44,;10.78,-7.75,;10.78,-9.29,;12.12,-6.98,;13.66,-7.75,;13.66,-9.29,;14.99,-6.98,;14.99,-5.44,;13.66,-4.67,;12.25,-5.29,;11.22,-4.15,;11.99,-2.81,;13.49,-3.13,;16.32,-7.75,;17.66,-6.98,;17.66,-5.44,;18.99,-7.75,;19.15,-9.28,;20.66,-9.6,;21.43,-8.26,;20.4,-7.12,;20.72,-5.61,;19.57,-4.58,;22.18,-5.14,;23.33,-6.17,;24.79,-5.69,;25.11,-4.19,;25.94,-6.72,;27.4,-6.25,;27.72,-4.74,;29.19,-4.26,;26.58,-3.71,;25.62,-8.23,;26.76,-9.26,;28.22,-8.78,;26.44,-10.77,;24.98,-11.24,;24.65,-12.75,;23.19,-13.22,;25.8,-13.78,;27.58,-11.8,;29.05,-11.32,;29.37,-9.81,;30.19,-12.35,;29.87,-13.86,;31.02,-14.89,;30.7,-16.39,;31.84,-17.42,;33.31,-16.95,;34.45,-17.98,;33.63,-15.44,;32.48,-14.41,;31.66,-11.87,;31.98,-10.37,;30.83,-9.34,;33.44,-9.89,;33.76,-8.39,;35.23,-7.91,;35.55,-6.4,;36.37,-8.94,;36.05,-10.45,;37.84,-8.46,;38.98,-9.49,;38.66,-11,;40.45,-9.02,;40.77,-7.51,;42.23,-7.04,;41.59,-10.05,;43.06,-9.57,;43.38,-8.07,;44.2,-10.6,;43.88,-12.11,;45.02,-13.14,;44.7,-14.65,;46.49,-12.66,;45.66,-10.13,;45.98,-8.62,;44.84,-7.59,;47.45,-8.15,;47.77,-6.64,;46.62,-5.61,;46.94,-4.1,;45.16,-6.08,;48.59,-9.18,;50.06,-8.7,;50.38,-7.19,;51.2,-9.73,;52.67,-9.25,;53.81,-10.29,;53.49,-11.79,;55.28,-9.81,;55.6,-8.3,;57.06,-7.83,;58.3,-8.73,;59.54,-7.83,;59.07,-6.37,;59.85,-5.04,;59.08,-3.71,;57.54,-3.7,;56.77,-5.04,;57.53,-6.37,;56.42,-10.84,;56.1,-12.35,;54.64,-12.82,;57.25,-13.38,;56.93,-14.88,;50.88,-11.24,;49.42,-11.71,;52.03,-12.27,;6.57,-5.44,;5.24,-4.67,;7.91,-4.67,;13.66,13.82,;13.66,12.28,;12.12,14.59,;10.78,13.82,;10.78,12.28,;12.12,11.51,;9.45,11.51,;9.45,14.59,;9.45,16.13,;7.91,13.82,;6.57,14.59,;6.57,16.13,;5.24,16.9,;5.24,13.82,;3.91,14.59,;5.24,12.28,)|
Show InChI InChI=1S/C139H210N42O43/c1-65(2)38-84(165-121(206)86(40-67(5)6)166-123(208)88(43-75-31-33-79(188)34-32-75)161-106(193)55-151-114(199)70(11)157-131(216)97(59-182)175-127(212)95(49-104(144)191)170-122(207)87(41-68(7)8)173-136(221)112(72(13)186)180-130(215)90(159-105(192)51-141)44-76-52-150-81-27-19-18-26-80(76)81)116(201)154-58-109(196)181-37-23-30-101(181)134(219)172-91(45-77-53-147-63-155-77)120(205)158-71(12)115(200)178-111(69(9)10)135(220)153-57-108(195)162-94(48-103(143)190)126(211)168-92(46-78-54-148-64-156-78)125(210)164-83(29-22-36-149-139(145)146)119(204)174-98(60-183)132(217)167-89(42-74-24-16-15-17-25-74)124(209)176-99(61-184)133(218)171-96(50-110(197)198)128(213)163-82(28-20-21-35-140)118(203)169-93(47-102(142)189)117(202)152-56-107(194)160-85(39-66(3)4)129(214)179-113(73(14)187)137(222)177-100(62-185)138(223)224/h15-19,24-27,31-34,52-54,63-73,82-101,111-113,150,182-188H,20-23,28-30,35-51,55-62,140-141H2,1-14H3,(H2,142,189)(H2,143,190)(H2,144,191)(H,147,155)(H,148,156)(H,151,199)(H,152,202)(H,153,220)(H,154,201)(H,157,216)(H,158,205)(H,159,192)(H,160,194)(H,161,193)(H,162,195)(H,163,213)(H,164,210)(H,165,206)(H,166,208)(H,167,217)(H,168,211)(H,169,203)(H,170,207)(H,171,218)(H,172,219)(H,173,221)(H,174,204)(H,175,212)(H,176,209)(H,177,222)(H,178,200)(H,179,214)(H,180,215)(H,197,198)(H,223,224)(H4,145,146,149)/t70-,71-,72+,73+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




FEBS Lett 405: 285-90 (1997)


Article DOI: 10.1016/s0014-5793(97)00196-8
BindingDB Entry DOI: 10.7270/Q2VH5MBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279403
PNG
(CHEMBL486512 | cis-2-(5-Methoxy-3-pyridinyl)octahy...)
Show SMILES COc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C12H17N3O/c1-16-12-2-11(5-14-6-12)15-7-9-3-13-4-10(9)8-15/h2,5-6,9-10,13H,3-4,7-8H2,1H3/t9-,10+
PDB

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0.0810n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11889
PNG
(N-Hydroxy-2-methyl-2-[(4-phenoxyphenyl)sulfonyl]-p...)
Show SMILES CC(C)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H17NO5S/c1-16(2,15(18)17-19)23(20,21)14-10-8-13(9-11-14)22-12-6-4-3-5-7-12/h3-11,19H,1-2H3,(H,17,18)
PDB
MMDB

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0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11883
PNG
(1-Cyclopropyl-N-hydroxy-4-{[4-(phenylthio)phenyl]-...)
Show SMILES ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C21H24N2O4S2/c24-20(22-25)21(12-14-23(15-13-21)16-6-7-16)29(26,27)19-10-8-18(9-11-19)28-17-4-2-1-3-5-17/h1-5,8-11,16,25H,6-7,12-15H2,(H,22,24)
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0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11878
PNG
(1-Acetyl-N-hydroxy-4-{[4-(phenoxyphenyl]sulfonyl}-...)
Show SMILES CC(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H22N2O6S/c1-15(23)22-13-11-20(12-14-22,19(24)21-25)29(26,27)18-9-7-17(8-10-18)28-16-5-3-2-4-6-16/h2-10,25H,11-14H2,1H3,(H,21,24)
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<0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11876
PNG
(1-(Cyclopropylmethyl)-N-hydroxy-4-[(4-phenoxypheny...)
Show SMILES ONC(=O)C1(CCN(CC2CC2)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H26N2O5S/c25-21(23-26)22(12-14-24(15-13-22)16-17-6-7-17)30(27,28)20-10-8-19(9-11-20)29-18-4-2-1-3-5-18/h1-5,8-11,17,26H,6-7,12-16H2,(H,23,25)
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<0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11873
PNG
(N-Hydroxy-1-methyl-4-{[4-(phenoxyphenyl]sulfonyl}-...)
Show SMILES CN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H22N2O5S/c1-21-13-11-19(12-14-21,18(22)20-23)27(24,25)17-9-7-16(8-10-17)26-15-5-3-2-4-6-15/h2-10,23H,11-14H2,1H3,(H,20,22)
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<0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11874
PNG
(N-Hydroxy-1-(2-methoxyethyl)-4-{[4-(phenoxyphenyl]...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H26N2O6S/c1-28-16-15-23-13-11-21(12-14-23,20(24)22-25)30(26,27)19-9-7-18(8-10-19)29-17-5-3-2-4-6-17/h2-10,25H,11-16H2,1H3,(H,22,24)
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0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11870
PNG
(4-{[4-(4-Chlorophenoxy)phenyl]sulfonyl}-N-hydroxy ...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H18ClNO6S/c19-13-1-3-14(4-2-13)26-15-5-7-16(8-6-15)27(23,24)18(17(21)20-22)9-11-25-12-10-18/h1-8,22H,9-12H2,(H,20,21)
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<0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11878
PNG
(1-Acetyl-N-hydroxy-4-{[4-(phenoxyphenyl]sulfonyl}-...)
Show SMILES CC(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H22N2O6S/c1-15(23)22-13-11-20(12-14-22,19(24)21-25)29(26,27)18-9-7-17(8-10-18)28-16-5-3-2-4-6-16/h2-10,25H,11-14H2,1H3,(H,21,24)
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<0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11876
PNG
(1-(Cyclopropylmethyl)-N-hydroxy-4-[(4-phenoxypheny...)
Show SMILES ONC(=O)C1(CCN(CC2CC2)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C22H26N2O5S/c25-21(23-26)22(12-14-24(15-13-22)16-17-6-7-17)30(27,28)20-10-8-19(9-11-20)29-18-4-2-1-3-5-18/h1-5,8-11,17,26H,6-7,12-16H2,(H,23,25)
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<0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11874
PNG
(N-Hydroxy-1-(2-methoxyethyl)-4-{[4-(phenoxyphenyl]...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H26N2O6S/c1-28-16-15-23-13-11-21(12-14-23,20(24)22-25)30(26,27)19-9-7-18(8-10-19)29-17-5-3-2-4-6-17/h2-10,25H,11-16H2,1H3,(H,22,24)
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0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11873
PNG
(N-Hydroxy-1-methyl-4-{[4-(phenoxyphenyl]sulfonyl}-...)
Show SMILES CN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H22N2O5S/c1-21-13-11-19(12-14-21,18(22)20-23)27(24,25)17-9-7-16(8-10-17)26-15-5-3-2-4-6-15/h2-10,23H,11-14H2,1H3,(H,20,22)
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0.100n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279369
PNG
(CHEMBL460562 | cis-2-(3-Pyridinyl)octahydropyrrolo...)
Show SMILES C1NC[C@@H]2CN(C[C@H]12)c1cccnc1 |r|
Show InChI InChI=1S/C11H15N3/c1-2-11(6-12-3-1)14-7-9-4-13-5-10(9)8-14/h1-3,6,9-10,13H,4-5,7-8H2/t9-,10+
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0.120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11877
PNG
(N-Hydroxy-4-{[4-(phenoxyphenyl]sulfonyl}-1- (2-pro...)
Show SMILES ONC(=O)C1(CCN(CC#C)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-12-21(13-16-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h1,3-11,25H,12-16H2,(H,22,24)
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0.130n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11884
PNG
(N-Hydroxy-4-{[4-(phenylthio)phenyl]sulfonyl}-1-(vi...)
Show SMILES ONC(=O)C1(CCN(CC=C)CC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C21H24N2O4S2/c1-2-14-23-15-12-21(13-16-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h2-11,25H,1,12-16H2,(H,22,24)
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0.150n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11870
PNG
(4-{[4-(4-Chlorophenoxy)phenyl]sulfonyl}-N-hydroxy ...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H18ClNO6S/c19-13-1-3-14(4-2-13)26-15-5-7-16(8-6-15)27(23,24)18(17(21)20-22)9-11-25-12-10-18/h1-8,22H,9-12H2,(H,20,21)
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0.150n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50278881
PNG
(CHEMBL496667 | cis-2-(5-Phenylpyridin-3-yl)-octahy...)
Show SMILES C1NC[C@@H]2CN(C[C@H]12)c1cncc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C17H19N3/c1-2-4-13(5-3-1)14-6-17(10-19-7-14)20-11-15-8-18-9-16(15)12-20/h1-7,10,15-16,18H,8-9,11-12H2/t15-,16+
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0.160n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279371
PNG
(CHEMBL484831 | cis-2-(6-Chloro-3-pyridinyl)octahyd...)
Show SMILES Clc1ccc(cn1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C11H14ClN3/c12-11-2-1-10(5-14-11)15-6-8-3-13-4-9(8)7-15/h1-2,5,8-9,13H,3-4,6-7H2/t8-,9+
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0.200n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11864
PNG
(beta-sulfone 7a | tert-Butyl 4-[(Hydroxyamino)carb...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C24H30N2O7S/c1-23(2,3)33-22(28)26-15-13-24(14-16-26,21(27)25-29)17-34(30,31)20-11-9-19(10-12-20)32-18-7-5-4-6-8-18/h4-12,29H,13-17H2,1-3H3,(H,25,27)
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0.200n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11883
PNG
(1-Cyclopropyl-N-hydroxy-4-{[4-(phenylthio)phenyl]-...)
Show SMILES ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C21H24N2O4S2/c24-20(22-25)21(12-14-23(15-13-21)16-6-7-16)29(26,27)19-10-8-18(9-11-19)28-17-4-2-1-3-5-17/h1-5,8-11,16,25H,6-7,12-15H2,(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11864
PNG
(beta-sulfone 7a | tert-Butyl 4-[(Hydroxyamino)carb...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(CC1)C(=O)NO
Show InChI InChI=1S/C24H30N2O7S/c1-23(2,3)33-22(28)26-15-13-24(14-16-26,21(27)25-29)17-34(30,31)20-11-9-19(10-12-20)32-18-7-5-4-6-8-18/h4-12,29H,13-17H2,1-3H3,(H,25,27)
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0.200n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11871
PNG
(1-tert-Butyl 4-[(Hydroxyamino)carbonyl]-4-[(4-phen...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C23H28N2O7S/c1-22(2,3)32-21(27)25-15-13-23(14-16-25,20(26)24-28)33(29,30)19-11-9-18(10-12-19)31-17-7-5-4-6-8-17/h4-12,28H,13-16H2,1-3H3,(H,24,26)
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0.200n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11875
PNG
(1-Cyclopropyl-N-hydroxy-4-{[4-(phenoxyphenyl]-sulf...)
Show SMILES ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H24N2O5S/c24-20(22-25)21(12-14-23(15-13-21)16-6-7-16)29(26,27)19-10-8-18(9-11-19)28-17-4-2-1-3-5-17/h1-5,8-11,16,25H,6-7,12-15H2,(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11866
PNG
(N-Hydroxy-1-(3-methoxybenzyl)-4-{[(4-phenoxyphenyl...)
Show SMILES COc1cccc(CN2CCC(CS(=O)(=O)c3ccc(Oc4ccccc4)cc3)(CC2)C(=O)NO)c1
Show InChI InChI=1S/C27H30N2O6S/c1-34-24-9-5-6-21(18-24)19-29-16-14-27(15-17-29,26(30)28-31)20-36(32,33)25-12-10-23(11-13-25)35-22-7-3-2-4-8-22/h2-13,18,31H,14-17,19-20H2,1H3,(H,28,30)
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0.200n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11872
PNG
(1-N-Hydroxy-4-[(4-phenoxyphenyl)sulfonyl]piperidin...)
Show SMILES ONC(=O)C1(CCNCC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C18H20N2O5S/c21-17(20-22)18(10-12-19-13-11-18)26(23,24)16-8-6-15(7-9-16)25-14-4-2-1-3-5-14/h1-9,19,22H,10-13H2,(H,20,21)
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0.220n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11877
PNG
(N-Hydroxy-4-{[4-(phenoxyphenyl]sulfonyl}-1- (2-pro...)
Show SMILES ONC(=O)C1(CCN(CC#C)CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H22N2O5S/c1-2-14-23-15-12-21(13-16-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h1,3-11,25H,12-16H2,(H,22,24)
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0.220n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279059
PNG
(CHEMBL496851 | cis-5-[6-(5-Methyl-hexahydro-pyrrol...)
Show SMILES CN1C[C@H]2CN(C[C@H]2C1)c1ccc(nn1)-c1ccc2[nH]ccc2c1 |r|
Show InChI InChI=1S/C19H21N5/c1-23-9-15-11-24(12-16(15)10-23)19-5-4-18(21-22-19)13-2-3-17-14(8-13)6-7-20-17/h2-8,15-16,20H,9-12H2,1H3/t15-,16+
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0.240n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11868
PNG
(CHEMBL256157 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC#C)CC1
Show InChI InChI=1S/C22H24N2O5S/c1-2-14-24-15-12-22(13-16-24,21(25)23-26)17-30(27,28)20-10-8-19(9-11-20)29-18-6-4-3-5-7-18/h1,3-11,26H,12-17H2,(H,23,25)
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0.25n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11889
PNG
(N-Hydroxy-2-methyl-2-[(4-phenoxyphenyl)sulfonyl]-p...)
Show SMILES CC(C)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H17NO5S/c1-16(2,15(18)17-19)23(20,21)14-10-8-13(9-11-14)22-12-6-4-3-5-7-12/h3-11,19H,1-2H3,(H,17,18)
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0.25n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
GALR1


(RAT)
BDBM50273367
PNG
((2S,3S)-2-((S)-2-((S)-2-((S)-1-(2-((S)-2-((S)-2-((...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C78H116N20O21/c1-12-41(8)64(78(118)119)96-67(107)43(10)87-69(109)56(29-47-33-81-37-85-47)93-76(116)59-18-15-23-98(59)63(105)35-84-68(108)51(24-38(2)3)90-70(110)52(25-39(4)5)91-72(112)54(27-45-19-21-48(101)22-20-45)89-62(104)34-83-66(106)42(9)86-75(115)58(36-99)95-73(113)57(30-60(80)102)92-71(111)53(26-40(6)7)94-77(117)65(44(11)100)97-74(114)55(88-61(103)31-79)28-46-32-82-50-17-14-13-16-49(46)50/h13-14,16-17,19-22,32-33,37-44,51-59,64-65,82,99-101H,12,15,18,23-31,34-36,79H2,1-11H3,(H2,80,102)(H,81,85)(H,83,106)(H,84,108)(H,86,115)(H,87,109)(H,88,103)(H,89,104)(H,90,110)(H,91,112)(H,92,111)(H,93,116)(H,94,117)(H,95,113)(H,96,107)(H,97,114)(H,118,119)/t41-,42-,43-,44+,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-,65-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




FEBS Lett 405: 285-90 (1997)


Article DOI: 10.1016/s0014-5793(97)00196-8
BindingDB Entry DOI: 10.7270/Q2VH5MBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279401
PNG
(CHEMBL498943 | cis-5-(6-Bromo-pyridin-3-yl)-hexahy...)
Show SMILES Brc1ccc(cn1)N1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C11H14BrN3/c12-11-2-1-10(5-14-11)15-6-8-3-13-4-9(8)7-15/h1-2,5,8-9,13H,3-4,6-7H2/t8-,9+
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0.280n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11873
PNG
(N-Hydroxy-1-methyl-4-{[4-(phenoxyphenyl]sulfonyl}-...)
Show SMILES CN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H22N2O5S/c1-21-13-11-19(12-14-21,18(22)20-23)27(24,25)17-9-7-16(8-10-17)26-15-5-3-2-4-6-15/h2-10,23H,11-14H2,1H3,(H,20,22)
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0.290n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM11875
PNG
(1-Cyclopropyl-N-hydroxy-4-{[4-(phenoxyphenyl]-sulf...)
Show SMILES ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H24N2O5S/c24-20(22-25)21(12-14-23(15-13-21)16-6-7-16)29(26,27)19-10-8-18(9-11-19)28-17-4-2-1-3-5-17/h1-5,8-11,16,25H,6-7,12-15H2,(H,22,24)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM11874
PNG
(N-Hydroxy-1-(2-methoxyethyl)-4-{[4-(phenoxyphenyl]...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H26N2O6S/c1-28-16-15-23-13-11-21(12-14-23,20(24)22-25)30(26,27)19-9-7-18(8-10-19)29-17-5-3-2-4-6-17/h2-10,25H,11-16H2,1H3,(H,22,24)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11875
PNG
(1-Cyclopropyl-N-hydroxy-4-{[4-(phenoxyphenyl]-sulf...)
Show SMILES ONC(=O)C1(CCN(CC1)C1CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H24N2O5S/c24-20(22-25)21(12-14-23(15-13-21)16-6-7-16)29(26,27)19-10-8-18(9-11-19)28-17-4-2-1-3-5-17/h1-5,8-11,16,25H,6-7,12-15H2,(H,22,24)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11871
PNG
(1-tert-Butyl 4-[(Hydroxyamino)carbonyl]-4-[(4-phen...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C23H28N2O7S/c1-22(2,3)32-21(27)25-15-13-23(14-16-25,20(26)24-28)33(29,30)19-11-9-18(10-12-19)31-17-7-5-4-6-8-17/h4-12,28H,13-16H2,1-3H3,(H,24,26)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11879
PNG
(N-Hydroxy-1-(methylsulfonyl)-4-{[4-(phenoxyphenyl]...)
Show SMILES CS(=O)(=O)N1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H22N2O7S2/c1-29(24,25)21-13-11-19(12-14-21,18(22)20-23)30(26,27)17-9-7-16(8-10-17)28-15-5-3-2-4-6-15/h2-10,23H,11-14H2,1H3,(H,20,22)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11882
PNG
(N-Hydroxy-1-(2-methoxyethyl)-4-{[4-(phenylthio)-ph...)
Show SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C21H26N2O5S2/c1-28-16-15-23-13-11-21(12-14-23,20(24)22-25)30(26,27)19-9-7-18(8-10-19)29-17-5-3-2-4-6-17/h2-10,25H,11-16H2,1H3,(H,22,24)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11870
PNG
(4-{[4-(4-Chlorophenoxy)phenyl]sulfonyl}-N-hydroxy ...)
Show SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H18ClNO6S/c19-13-1-3-14(4-2-13)26-15-5-7-16(8-6-15)27(23,24)18(17(21)20-22)9-11-25-12-10-18/h1-8,22H,9-12H2,(H,20,21)
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0.300n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
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