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BDBM50189360 (1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-dioxo-octahydro-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid ((S)-2-ethoxy-5-oxo-tetrahydro-furan-3-yl)-amide::(1S,9S)-N-((2R,3S)-2-ethoxy-5-oxo-tetrahydrofuran-3-yl)-9-(isoquinoline-1-carboxamido)-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxamide

SMILES: CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12

InChI Key: InChIKey=CXAGHAZMQSCAKJ-WAHHBDPQSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50189360   
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))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 16: 4233-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.076
BindingDB Entry DOI: 10.7270/Q20001RW
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of caspase8


Bioorg Med Chem Lett 16: 4233-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.076
BindingDB Entry DOI: 10.7270/Q20001RW
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 in LPS stimulated human PMBC cells after 2 hrs by ELISA analysis


J Med Chem 59: 1691-710 (2016)


BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Caspase 8


Bioorg Med Chem Lett 16: 4728-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.016
BindingDB Entry DOI: 10.7270/Q26T0NFF
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Caspase 3


Bioorg Med Chem Lett 16: 4728-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.016
BindingDB Entry DOI: 10.7270/Q26T0NFF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 16: 4728-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.016
BindingDB Entry DOI: 10.7270/Q26T0NFF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C


Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair