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Compile Data Set for Download or QSAR
(2D       Computed 3D by Vconf -m prep )

Found 124 hits affinity hit(s) for enzyme = Caspase-1 with UniProtKB: P29466
Target (A)Ligand (B)A
in PDB		B
in PDB		AB
in PDB		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		pHTemp
°C		Explore
Caspase-1

Homo sapiens		tetrapeptide inhibitor 1
JPEG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)		240011.00-47.25n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 12
JPEG
((3S)-3-({2-[4-(butan-2-yl)-3-methylphenoxy]benzene...)		2400100.0-41.56n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 10
JPEG
((3S)-3-({2-[3-methyl-4-(propan-2-yl)phenoxy]benzen...)		2400110.0-41.31n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 3
JPEG
(5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)		2400160.0-38.78n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 16
JPEG
((3S)-4-oxo-3-{[2-(4-phenylphenoxy)benzene]sulfonam...)		2400290.0-38.81n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 8
JPEG
((3S)-4-oxo-3-({2-[3-(propan-2-yl)phenoxy]benzene}s...)		2400410.0-37.92n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 4
JPEG
((3S)-3-{[2-(3-methylphenoxy)benzene]sulfonamido}-4...)		2400430.0-37.80n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 13
JPEG
((3S)-4-oxo-3-({2-[4-(pentan-3-yl)phenoxy]benzene}s...)		2400440.0-37.74n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 7
JPEG
((3S)-4-oxo-3-{[2-(3,4,5-trimethylphenoxy)benzene]s...)		2400450.0-37.68n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 11
JPEG
((3S)-3-({2-[4-(butan-2-yl)phenoxy]benzene}sulfonam...)		2400490.0-37.46n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 9
JPEG
((3S)-4-oxo-3-({2-[4-(propan-2-yl)phenoxy]benzene}s...)		2400620.0-36.85n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 14
JPEG
((3S)-3-{[2-(4-cyclopentylphenoxy)benzene]sulfonami...)		2400880.0-35.95n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 15
JPEG
((3S)-3-{[2-(4-cyclohexylphenoxy)benzene]sulfonamid...)		2400900.0-35.89n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 6
JPEG
((3S)-3-{[2-(2,3-dimethylphenoxy)benzene]sulfonamid...)		24001000-35.62n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 5
JPEG
((3S)-3-{[2-(4-methylphenoxy)benzene]sulfonamido}-4...)		24001100-35.37n/an/an/a737 more..
Caspase-1

Homo sapiens		Pyridine Scaffold 59
JPEG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)		24001500-33.24n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Biphenyl Sulfonamide 1
JPEG
((3S)-4-oxo-3-[(2-phenylbenzene)sulfonamido]butanoi...)		24001600-34.41n/an/an/a737 more..
Caspase-1

Homo sapiens		Biphenyl Sulfonamide 1
JPEG
((3S)-4-oxo-3-[(2-phenylbenzene)sulfonamido]butanoi...)		24001600-34.41n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 66a
JPEG
((S)-5-5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-thi...)		24001900-32.65n/an/an/a7.425 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 13
JPEG
((3S)-3-[(3-methyl-2-phenylbenzene)sulfonamido]-4-o...)		24001900-33.96n/an/an/a737 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 18
JPEG
((3S)-3-{[2-(3-acetamidophenyl)benzene]sulfonamido}...)		24002300-33.47n/an/an/a737 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 2
JPEG
((3S)-4-oxo-3-[(2-phenoxybenzene)sulfonamido]butano...)		24002400-33.36n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 69b
JPEG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)		24002700-31.78n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 3
JPEG
((3S)-3-{[2-(2-methylphenoxy)benzene]sulfonamido}-4...)		24003000-32.79n/an/an/a737 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 15
JPEG
((3S)-3-{[2-(3-methylphenyl)benzene]sulfonamido}-4-...)		24003100-32.70n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 66b
JPEG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)		24003200-31.36n/an/an/a7.425 more..
Caspase-1

Homo sapiens		 Inhibitor 4
JPEG
(5-{[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)		24003900-30.87n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Diphenyl Ether Sulfonamide 17
JPEG
(4-[4-(2-{[(2S)-1-carboxy-3-oxopropan-2-yl]sulfamoy...)		24004200-31.92n/an/an/a737 more..
Caspase-1

Homo sapiens		Isatin Sulfonamide 34
JPEG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)		2400>5000>-30.76n/an/an/a7.530 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 14
JPEG
((3S)-3-{[2-(2-methylphenyl)benzene]sulfonamido}-4-...)		24006800-30.68n/an/an/a737 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 17
JPEG
((3S)-3-{[2-(naphthalen-1-yl)benzene]sulfonamido}-4...)		24006900-30.64n/an/an/a737 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 16
JPEG
((3S)-3-{[2-(4-methylphenyl)benzene]sulfonamido}-4-...)		24007200-30.53n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 64b
JPEG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)		24008300-29.00n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Isatin Sulfonamide 20
JPEG
(5-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1H-indole-2...)		24009000-29.28n/an/an/a7.530 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 11
JPEG
((3S)-3-benzenesulfonamido-4-oxobutanoic acid | (S)...)		24009400-29.84n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 47c
JPEG
(5-({[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methy...)		240012000-28.08n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Isatin analog 1
JPEG
(1-methyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione)		240012000-28.55n/an/an/a7.530 more..
Caspase-1

Homo sapiens		Isatin Sulfonamide 29
JPEG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)		240017000-27.68n/an/an/a7.530 more..
Caspase-1

Homo sapiens		Isatin analog 2
JPEG
(1-benzyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione)		240018000-27.53n/an/an/a7.530 more..
Caspase-1

Homo sapiens		Isatin Sulfonamide 26
JPEG
((S)-5-{1-[2-(Anilinomethyl)pyrrolidinyl]sulfonyl}i...)		240021000-27.14n/an/an/a7.530 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 10
JPEG
((3S)-3-benzenesulfonamido-4-oxo-5-[(3-phenylpropyl...)		240024000-27.43n/an/an/a737 more..
Caspase-1

Homo sapiens		arylsulfonamide analogue 7
JPEG
((3S)-3-benzenesulfonamido-4-oxo-9-phenylnonanoic a...)		240024000-27.43n/an/an/a737 more..
Caspase-1

Homo sapiens		 Inhibitor 62b
JPEG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)		240025000-26.26n/an/an/a7.425 more..
Caspase-1

Homo sapiens		Isatin Sulfonamide 16
JPEG
((S)-5-[1-(2-Methoxymethyl)pyrrolidinylsulfonyl]isa...)		2400>25000>-26.70n/an/an/a7.530 more..
Caspase-1

Homo sapiens		benzyloxycarbonyl (CBZ) analogue 5
JPEG
((3S)-3-{[(benzyloxy)carbonyl]amino}-4-oxo-5-[(3-ph...)		240025000-27.32n/an/an/a737 more..
Caspase-1

Homo sapiens		Isatin Sulfonamide 27
JPEG
((R)-5-{1-[2-(Anilinomethyl)pyrrolidinyl]sulfonyl}i...)		2400>50000>-24.96n/an/an/a7.530 more..
Caspase-1

Homo sapiens		benzyloxycarbonyl (CBZ) analogue 3
JPEG
((3S)-3-{[(benzyloxy)carbonyl]amino}-4-oxo-9-phenyl...)		2400119000-23.30n/an/an/a737 more..
Caspase-1

Homo sapiens		Ac-YVAD-CHO
JPEG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)		2400n/an/a8.1n/an/a7.437 more..
Caspase-1

Homo sapiens		Ac-DEVD-CHO
JPEG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)		2400n/an/a190.0n/an/a737 more..
Caspase-1

Homo sapiens		valine aspartyl ketone 35
JPEG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[2-hydroxy-2-(5-...)		2400n/an/a675.0n/an/a737 more..
Displayed 1 to 50 (of 124 total )  |  Next  |  Last  >>
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