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14 similar compounds to monomer 50084633

Compile data set for download or QSAR
Wt: 603.6
BDBM19728		Wt: 603.6
BDBM50091577		Wt: 583.6
BDBM50289408		Wt: 541.5
BDBM50289409		Wt: 569.6
BDBM50289411
Wt: 567.5
BDBM50289412		Wt: 527.5
BDBM50289415		Wt: 555.5
BDBM50289388		Wt: 527.5
BDBM50289390		Wt: 569.6
BDBM50289393
Wt: 541.5
BDBM50289400		Wt: 555.5
BDBM50289402		Wt: 571.5
BDBM50289403		Wt: 604.6
BDBM50289407

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 19728,50091577,50289408,50289409,50289411,50289412,50289415,50289388,50289390,50289393,50289400,50289402,50289403,50289407   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Caspase-1


(Homo sapiens (Human))		BDBM50289402
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H29N3O7/c1-2-26(30(39)33-25(18-28(36)37)27(35)19-41-23-11-4-3-5-12-23)34-16-8-13-24(31(34)40)32-29(38)22-15-14-20-9-6-7-10-21(20)17-22/h3-17,25-26H,2,18-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289412
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CC=C)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C32H29N3O7/c1-2-9-27(31(40)34-26(19-29(37)38)28(36)20-42-24-12-4-3-5-13-24)35-17-8-14-25(32(35)41)33-30(39)23-16-15-21-10-6-7-11-22(21)18-23/h2-8,10-18,26-27H,1,9,19-20H2,(H,33,39)(H,34,40)(H,37,38)/t26-,27?/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50091577
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-25-15-5-2-6-16-25)29(21-31(40)41)37-34(43)32(24-12-3-1-4-13-24)38-20-10-19-28(35(38)44)36-33(42)27-18-9-14-23-11-7-8-17-26(23)27/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289393
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CCCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C32H31N3O7/c1-2-10-27(31(40)34-26(19-29(37)38)28(36)20-42-22-13-4-3-5-14-22)35-18-9-17-25(32(35)41)33-30(39)24-16-8-12-21-11-6-7-15-23(21)24/h3-9,11-18,26-27H,2,10,19-20H2,1H3,(H,33,39)(H,34,40)(H,37,38)/t26-,27?/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289407
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccn1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C34H28N4O7/c39-29(21-45-25-11-2-1-3-12-25)28(20-30(40)41)37-33(43)31(26-13-6-7-17-35-26)38-18-8-14-27(34(38)44)36-32(42)24-16-15-22-9-4-5-10-23(22)19-24/h1-19,28,31H,20-21H2,(H,36,42)(H,37,43)(H,40,41)/t28-,31?/m0/s1
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 2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289388
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C31H29N3O7/c1-2-26(30(39)33-25(18-28(36)37)27(35)19-41-21-12-4-3-5-13-21)34-17-9-16-24(31(34)40)32-29(38)23-15-8-11-20-10-6-7-14-22(20)23/h3-17,25-26H,2,18-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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 2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289408
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CCCCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C33H33N3O7/c1-2-3-18-28(32(41)35-27(20-30(38)39)29(37)21-43-23-13-5-4-6-14-23)36-19-10-17-26(33(36)42)34-31(40)25-16-9-12-22-11-7-8-15-24(22)25/h4-17,19,27-28H,2-3,18,20-21H2,1H3,(H,34,40)(H,35,41)(H,38,39)/t27-,28?/m0/s1
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 5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289400
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C30H27N3O7/c1-19(28(37)32-25(17-27(35)36)26(34)18-40-21-11-3-2-4-12-21)33-16-8-15-24(30(33)39)31-29(38)23-14-7-10-20-9-5-6-13-22(20)23/h2-16,19,25H,17-18H2,1H3,(H,31,38)(H,32,37)(H,35,36)/t19?,25-/m0/s1
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 7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289403
PNG
((S)-3-(3-Methoxy-2-{3-[(naphthalene-2-carbonyl)-am...)
Show SMILES COCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H29N3O8/c1-41-18-26(30(39)33-25(17-28(36)37)27(35)19-42-23-10-3-2-4-11-23)34-15-7-12-24(31(34)40)32-29(38)22-14-13-20-8-5-6-9-21(20)16-22/h2-16,25-26H,17-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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 7.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289409
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H27N3O7/c1-19(28(37)32-25(17-27(35)36)26(34)18-40-23-10-3-2-4-11-23)33-15-7-12-24(30(33)39)31-29(38)22-14-13-20-8-5-6-9-21(20)16-22/h2-16,19,25H,17-18H2,1H3,(H,31,38)(H,32,37)(H,35,36)/t19?,25-/m0/s1
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 14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289411
PNG
((S)-3-(3-Methyl-2-{3-[(naphthalene-1-carbonyl)-ami...)
Show SMILES CC(C)C(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C32H31N3O7/c1-20(2)29(31(40)34-26(18-28(37)38)27(36)19-42-22-12-4-3-5-13-22)35-17-9-16-25(32(35)41)33-30(39)24-15-8-11-21-10-6-7-14-23(21)24/h3-17,20,26,29H,18-19H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t26-,29?/m0/s1
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 21n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289390
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C29H25N3O7/c33-25(18-39-20-10-2-1-3-11-20)24(16-27(35)36)30-26(34)17-32-15-7-14-23(29(32)38)31-28(37)22-13-6-9-19-8-4-5-12-21(19)22/h1-15,24H,16-18H2,(H,30,34)(H,31,37)(H,35,36)/t24-/m0/s1
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 39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50289415
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C29H25N3O7/c33-25(18-39-22-9-2-1-3-10-22)24(16-27(35)36)30-26(34)17-32-14-6-11-23(29(32)38)31-28(37)21-13-12-19-7-4-5-8-20(19)15-21/h1-15,24H,16-18H2,(H,30,34)(H,31,37)(H,35,36)/t24-/m0/s1
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 45n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.

Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM19728
PNG
((3S)-3-[(1R)-1-[3-(naphthalene-2-amido)-2-oxo-1,2-...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H](c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-27-14-5-2-6-15-27)29(21-31(40)41)37-34(43)32(24-11-3-1-4-12-24)38-19-9-16-28(35(38)44)36-33(42)26-18-17-23-10-7-8-13-25(23)20-26/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32+/m0/s1
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PubMed
 165n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...

Biochemistry 46: 9462-71 (2007)


Article DOI: 10.1021/bi7000505
BindingDB Entry DOI: 10.7270/Q2610XM2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50091577
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-25-15-5-2-6-16-25)29(21-31(40)41)37-34(43)32(24-12-3-1-4-13-24)38-20-10-19-28(35(38)44)36-33(42)27-18-9-14-23-11-7-8-17-26(23)27/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1

J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 19728,50091577,50289408,50289409,50289411,50289412,50289415,50289388,50289390,50289393,50289400,50289402,50289403,50289407
Cell (A)Syringe (B)Cell
Links		Syringe
Links		Cell + Syr
Links		ΔG°
kcal/mole		-TΔS°
kcal/mole		ΔH°
kcal/mole		log KpHTemp
°C
Caspase-3

(Homo sapiens (Human))		BDBM19728
JPEG
((3S)-3-[(1R)-1-[3-(naphthalene-2-amido)-2-oxo-1,2-...)		GoogleScholar
PDB
PC cid
PC sid
-9.65-7.20-2.467.097.2025



Wyeth Research





Biochemistry 46: 9462-71 (2007)