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SMILES: COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N

InChI Key: InChIKey=IWUSVWHRKUCRNH-ASDDWOFTSA-N

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 6 hits for monomerid = 407814   
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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM407814
PNG
((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...)
Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)|
Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
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n/an/an/an/a 11n/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (GibcoŽ 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...


US Patent US10336762 (2019)


BindingDB Entry DOI: 10.7270/Q2GH9MBG
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM407814
PNG
((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...)
Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)|
Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
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Gilead Sciences Inc

US Patent


Assay Description
Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (GibcoŽ 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...


US Patent US10336762 (2019)


BindingDB Entry DOI: 10.7270/Q2GH9MBG
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM407814
PNG
((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...)
Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)|
Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (GibcoŽ 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...


US Patent US10336762 (2019)


BindingDB Entry DOI: 10.7270/Q2GH9MBG
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM407814
PNG
((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...)
Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)|
Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
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Gilead Sciences Inc

US Patent


Assay Description
Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (GibcoŽ 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...


US Patent US10336762 (2019)


BindingDB Entry DOI: 10.7270/Q2GH9MBG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM407814
PNG
((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...)
Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)|
Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
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n/an/an/an/a 323n/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (GibcoŽ 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...


US Patent US10336762 (2019)


BindingDB Entry DOI: 10.7270/Q2GH9MBG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM407814
PNG
((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...)
Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)|
Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Gilead Sciences Inc

US Patent


Assay Description
Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (GibcoŽ 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...


US Patent US10336762 (2019)


BindingDB Entry DOI: 10.7270/Q2GH9MBG
More data for this
Ligand-Target Pair