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Patent code US10988487

Compile Data Set for Download or QSAR

Found 242 hits of Enzyme Inhibition Constant Data   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494842
PNG
(N-{2-[(4-{N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,...)
Show SMILES OCCC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H18FN5O4S/c17-10-2-1-9-7-12(11(9)8-10)19-15(20-25)14-16(22-26-21-14)27-6-4-18-13(24)3-5-23/h1-2,8,12,23,25H,3-7H2,(H,18,24)(H,19,20)/t12-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494838
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES COCC(=O)N1CC(C1)Sc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C17H18FN5O4S/c1-26-8-14(24)23-6-11(7-23)28-17-15(21-27-22-17)16(20-25)19-13-4-9-2-3-10(18)5-12(9)13/h2-3,5,11,13,25H,4,6-8H2,1H3,(H,19,20)/t13-/m0/s1
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n/an/a 24.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50529370
PNG
(CHEMBL4584522 | US10988487, Example 32)
Show SMILES CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1
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n/an/a 30.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494825
PNG
(4-{[1-(2,3- dihydroxypropanoyl)azetidin- 3-yl]sulf...)
Show SMILES OCC(O)C(=O)N1CC(C1)Sc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C17H18FN5O5S/c18-9-2-1-8-3-12(11(8)4-9)19-15(20-27)14-16(22-28-21-14)29-10-5-23(6-10)17(26)13(25)7-24/h1-2,4,10,12-13,24-25,27H,3,5-7H2,(H,19,20)/t12-,13?/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494821
PNG
((2R)-N-{2-[(4-{N-[(7S)-4- fluorobicyclo[4.2.0]octa...)
Show SMILES OC[C@@H](O)C(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H18FN5O5S/c17-9-2-1-8-5-11(10(8)6-9)19-14(20-26)13-16(22-27-21-13)28-4-3-18-15(25)12(24)7-23/h1-2,6,11-12,23-24,26H,3-5,7H2,(H,18,25)(H,19,20)/t11-,12+/m0/s1
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n/an/a 34.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50529369
PNG
(CHEMBL4447875 | US10988487, Example 2)
Show SMILES Nc1nonc1\C(N[C@@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C11H10FN5O2/c12-6-2-1-5-3-8(7(5)4-6)14-11(15-18)9-10(13)17-19-16-9/h1-2,4,8,18H,3H2,(H2,13,17)(H,14,15)/t8-/m1/s1
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n/an/a 37.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494839
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES OCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C13H13FN4O3S/c14-8-2-1-7-5-10(9(7)6-8)15-12(16-20)11-13(18-21-17-11)22-4-3-19/h1-2,6,10,19-20H,3-5H2,(H,15,16)/t10-/m0/s1
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n/an/a 38.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494768
PNG
(N-(4-fluorobicyclo[4.2.0]octa- 1(6),2,4-trien-7-yl...)
Show SMILES NC(=O)NCCNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C14H16FN7O3/c15-8-2-1-7-5-10(9(7)6-8)19-13(20-24)11-12(22-25-21-11)17-3-4-18-14(16)23/h1-2,6,10,24H,3-5H2,(H,17,22)(H,19,20)(H3,16,18,23)
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n/an/a 41.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494721
PNG
(4-((2-(3- cyclopropylureido)ethyl)thio)-N-(4- fluo...)
Show SMILES O\N=C(/NC1Cc2ccc(F)cc12)c1nonc1SCCNC(=O)NC1CC1
Show InChI InChI=1S/C17H19FN6O3S/c18-10-2-1-9-7-13(12(9)8-10)21-15(22-26)14-16(24-27-23-14)28-6-5-19-17(25)20-11-3-4-11/h1-2,8,11,13,26H,3-7H2,(H,21,22)(H2,19,20,25)
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n/an/a 42.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494824
PNG
(N-(4-fluorobicyclo[4.2.0]octa- 1,3,5-trien-7-yl)-N...)
Show SMILES CS(=O)(=O)CCNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C14H16FN5O4S/c1-25(22,23)5-4-16-13-12(19-24-20-13)14(18-21)17-11-6-8-2-3-9(15)7-10(8)11/h2-3,7,11,21H,4-6H2,1H3,(H,16,20)(H,17,18)
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n/an/a 43n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50529373
PNG
(CHEMBL4582972 | US10988487, Example 184)
Show SMILES CC(=O)NCCNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H17FN6O3/c1-8(23)17-4-5-18-14-13(21-25-22-14)15(20-24)19-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,24H,4-6H2,1H3,(H,17,23)(H,18,22)(H,19,20)/t12-/m0/s1
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n/an/a 43.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494840
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES CS(=O)(=O)CCC(O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H20FN5O5S/c1-28(25,26)5-4-11(23)8-18-15-14(21-27-22-15)16(20-24)19-13-6-9-2-3-10(17)7-12(9)13/h2-3,7,11,13,23-24H,4-6,8H2,1H3,(H,18,22)(H,19,20)/t11?,13-/m0/s1
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n/an/a 43.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50529360
PNG
(CHEMBL4452814 | US10988487, Example 183)
Show SMILES NC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C13H13FN6O3/c14-7-2-1-6-3-9(8(6)4-7)17-13(18-22)11-12(20-23-19-11)16-5-10(15)21/h1-2,4,9,22H,3,5H2,(H2,15,21)(H,16,20)(H,17,18)/t9-/m0/s1
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n/an/a 44.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494675
PNG
((2-((4-(N-(6-fluoro-2,3-dihydro-1H- inden-1-yl)-N'...)
Show SMILES NC(=O)CSc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C14H14FN5O3S/c15-8-3-1-7-2-4-10(9(7)5-8)17-13(18-22)12-14(20-23-19-12)24-6-11(16)21/h1,3,5,10,22H,2,4,6H2,(H2,16,21)(H,17,18)
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n/an/a 45.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494837
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES OOCC(=O)N1CC(C1)Sc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H16FN5O5S/c17-9-2-1-8-3-12(11(8)4-9)18-15(19-24)14-16(21-27-20-14)28-10-5-22(6-10)13(23)7-26-25/h1-2,4,10,12,24-25H,3,5-7H2,(H,18,19)/t12-/m0/s1
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n/an/a 45.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494770
PNG
(N—((S)-4-fluorobicyclo[4.2.0]octa-1(6),2,4-tr...)
Show SMILES NS(=O)(=O)NC[C@@H](O)CSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C14H17FN6O5S2/c15-8-2-1-7-3-11(10(7)4-8)18-13(19-23)12-14(21-26-20-12)27-6-9(22)5-17-28(16,24)25/h1-2,4,9,11,17,22-23H,3,5-6H2,(H,18,19)(H2,16,24,25)/t9-,11+/m1/s1
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n/an/a 46.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494828
PNG
((S)-N-(4- fluorobicyclo[4.2.0]octa- 1(6),2,4-trien...)
Show SMILES OCCS(=O)(=O)CCNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H18FN5O5S/c16-10-2-1-9-7-12(11(9)8-10)18-15(19-23)13-14(21-26-20-13)17-3-5-27(24,25)6-4-22/h1-2,8,12,22-23H,3-7H2,(H,17,21)(H,18,19)/t12-/m0/s1
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n/an/a 48.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494781
PNG
(N~2~-(4-{N-[(7S)-4- chlorobicyclo[4.2.0]octa-1,3,5...)
Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(Cl)cc12)=N\O |r|
Show InChI InChI=1S/C15H17ClN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494840
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES CS(=O)(=O)CCC(O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H20FN5O5S/c1-28(25,26)5-4-11(23)8-18-15-14(21-27-22-15)16(20-24)19-13-6-9-2-3-10(17)7-12(9)13/h2-3,7,11,13,23-24H,4-6,8H2,1H3,(H,18,22)(H,19,20)/t11?,13-/m0/s1
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n/an/a 49.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494652
PNG
((R)—N-ethyl-2-((4-(N-(4-fluorobicyclo[4.2.0]o...)
Show SMILES CCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H17FN6O3/c1-2-17-12(23)7-18-14-13(21-25-22-14)15(20-24)19-11-5-8-3-4-9(16)6-10(8)11/h3-4,6,11,24H,2,5,7H2,1H3,(H,17,23)(H,18,22)(H,19,20)/t11-/m0/s1
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n/an/a 49.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494843
PNG
((3-{[(4-{N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5...)
Show SMILES O\N=C(/N[C@H]1Cc2ccc(F)cc12)c1nonc1NCc1cccc(c1)B(O)O |r|
Show InChI InChI=1S/C18H17BFN5O4/c20-13-5-4-11-7-15(14(11)8-13)22-18(23-28)16-17(25-29-24-16)21-9-10-2-1-3-12(6-10)19(26)27/h1-6,8,15,26-28H,7,9H2,(H,21,25)(H,22,23)/t15-/m0/s1
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n/an/a 49.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494822
PNG
((2S)-N-{2-[(4-{N-[(7S)-4- fluorobicyclo[4.2.0]octa...)
Show SMILES OC[C@H](O)C(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H18FN5O5S/c17-9-2-1-8-5-11(10(8)6-9)19-14(20-26)13-16(22-27-21-13)28-4-3-18-15(25)12(24)7-23/h1-2,6,11-12,23-24,26H,3-5,7H2,(H,18,25)(H,19,20)/t11-,12-/m0/s1
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n/an/a 50.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494756
PNG
(N-(4-fluorobicyclo[4.2.0]octa- 1(6),2,4-trien-7-yl...)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C13H16FN7O4S/c14-8-2-1-7-5-10(9(7)6-8)18-13(19-22)11-12(21-25-20-11)16-3-4-17-26(15,23)24/h1-2,6,10,17,22H,3-5H2,(H,16,21)(H,18,19)(H2,15,23,24)
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n/an/a 50.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494833
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES NS(=O)(=O)N1CC(C1)Sc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C14H15FN6O4S2/c15-8-2-1-7-3-11(10(7)4-8)17-13(18-22)12-14(20-25-19-12)26-9-5-21(6-9)27(16,23)24/h1-2,4,9,11,22H,3,5-6H2,(H,17,18)(H2,16,23,24)/t11-/m0/s1
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n/an/a 50.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494683
PNG
(N-cyclopropyl-2-((4-(N-(6-fluoro- 2,3-dihydro-1H-i...)
Show SMILES O\N=C(/NC1CCc2ccc(F)cc12)c1nonc1SCC(=O)NC1CC1
Show InChI InChI=1S/C17H18FN5O3S/c18-10-3-1-9-2-6-13(12(9)7-10)20-16(21-25)15-17(23-26-22-15)27-8-14(24)19-11-4-5-11/h1,3,7,11,13,25H,2,4-6,8H2,(H,19,24)(H,20,21)
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n/an/a 51.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494729
PNG
(N-ethyl-2-((4-(N-(6-fluoro-2,3- dihydro-1H-inden-1...)
Show SMILES CCNC(=O)CNc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H19FN6O3/c1-2-18-13(24)8-19-15-14(22-26-23-15)16(21-25)20-12-6-4-9-3-5-10(17)7-11(9)12/h3,5,7,12,25H,2,4,6,8H2,1H3,(H,18,24)(H,19,23)(H,20,21)
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n/an/a 51.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494742
PNG
(2-((4-(N-(6-fluoro-2,3-dihydro-1H- inden-1-yl)-N''...)
Show SMILES NC(=O)CNc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C14H15FN6O3/c15-8-3-1-7-2-4-10(9(7)5-8)18-14(19-23)12-13(21-24-20-12)17-6-11(16)22/h1,3,5,10,23H,2,4,6H2,(H2,16,22)(H,17,21)(H,18,19)
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n/an/a 52.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494654
PNG
(US10988487, Example 50 | carbamimidoyl)-1,2,5-oxad...)
Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1CCc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H19FN6O4/c17-10-3-1-9-2-4-12(11(9)7-10)20-16(21-26)14-15(23-27-22-14)19-8-13(25)18-5-6-24/h1,3,7,12,24,26H,2,4-6,8H2,(H,18,25)(H,19,23)(H,20,21)/t12-/m0/s1
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n/an/a 53.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494832
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES OCCNS(=O)(=O)N1CC(C1)Sc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C16H19FN6O5S2/c17-10-2-1-9-5-13(12(9)6-10)19-15(20-25)14-16(22-28-21-14)29-11-7-23(8-11)30(26,27)18-3-4-24/h1-2,6,11,13,18,24-25H,3-5,7-8H2,(H,19,20)/t13-/m0/s1
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n/an/a 53.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494783
PNG
(N~2~-(4-{N-[(1S)-6-fluoro- 2,3-dihydro-1H-inden-1-...)
Show SMILES CC(O)CNC(=O)CNc1nonc1\C(N[C@H]1CCc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C17H21FN6O4/c1-9(25)7-19-14(26)8-20-16-15(23-28-24-16)17(22-27)21-13-5-3-10-2-4-11(18)6-12(10)13/h2,4,6,9,13,25,27H,3,5,7-8H2,1H3,(H,19,26)(H,20,24)(H,21,22)/t9?,13-/m0/s1
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n/an/a 54.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494643
PNG
(US10988487, Example 39)
Show SMILES CCNC(=O)CSc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H18FN5O3S/c1-2-18-13(23)8-26-16-14(21-25-22-16)15(20-24)19-12-6-4-9-3-5-10(17)7-11(9)12/h3,5,7,12,24H,2,4,6,8H2,1H3,(H,18,23)(H,19,20)
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n/an/a 54.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494784
PNG
(2-[(4-{N-[(1S)-6-fluoro-2,3- dihydro-1H-inden-1-yl...)
Show SMILES CC(O)CNC(=O)CSc1nonc1\C(N[C@H]1CCc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C17H20FN5O4S/c1-9(24)7-19-14(25)8-28-17-15(22-27-23-17)16(21-26)20-13-5-3-10-2-4-11(18)6-12(10)13/h2,4,6,9,13,24,26H,3,5,7-8H2,1H3,(H,19,25)(H,20,21)/t9?,13-/m0/s1
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n/an/a 55.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494809
PNG
(N-(2,3-dihydroxypropyl)- N~2~-{4-[N-(4- fluorobicy...)
Show SMILES OCC(O)CNC(=O)CNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H19FN6O5/c17-9-2-1-8-3-12(11(8)4-9)20-16(21-27)14-15(23-28-22-14)19-6-13(26)18-5-10(25)7-24/h1-2,4,10,12,24-25,27H,3,5-7H2,(H,18,26)(H,19,23)(H,20,21)
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n/an/a 56.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494663
PNG
(2-((4-(N-(6-fluoro-2,3-dihydro-1H- inden-1-yl)-N''...)
Show SMILES CNC(=O)CSc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C15H16FN5O3S/c1-17-12(22)7-25-15-13(20-24-21-15)14(19-23)18-11-5-3-8-2-4-9(16)6-10(8)11/h2,4,6,11,23H,3,5,7H2,1H3,(H,17,22)(H,18,19)
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n/an/a 56.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494816
PNG
(N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,5- trien-7...)
Show SMILES OCCNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C13H14FN5O3/c14-8-2-1-7-5-10(9(7)6-8)16-13(17-21)11-12(15-3-4-20)19-22-18-11/h1-2,6,10,20-21H,3-5H2,(H,15,19)(H,16,17)/t10-/m0/s1
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n/an/a 57.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494774
PNG
(N~2~-{4-[N-(6-fluoro-2,3- dihydro-1H-inden-1-yl)-N...)
Show SMILES CC(C)(O)CNC(=O)CNc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C18H23FN6O4/c1-18(2,27)9-21-14(26)8-20-16-15(24-29-25-16)17(23-28)22-13-6-4-10-3-5-11(19)7-12(10)13/h3,5,7,13,27-28H,4,6,8-9H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
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n/an/a 58n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494697
PNG
(N-cyclopropyl-2-((4-(N-(4- fluorobicyclo[4.2.0]oct...)
Show SMILES O\N=C(/NC1Cc2ccc(F)cc12)c1nonc1SCC(=O)NC1CC1
Show InChI InChI=1S/C16H16FN5O3S/c17-9-2-1-8-5-12(11(8)6-9)19-15(20-24)14-16(22-25-21-14)26-7-13(23)18-10-3-4-10/h1-2,6,10,12,24H,3-5,7H2,(H,18,23)(H,19,20)
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n/an/a 59n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494785
PNG
(2-[(4-{N-[(1S)-6-fluoro-2,3- dihydro-1H-inden-1-yl...)
Show SMILES CC(C)(CO)NC(=O)CSc1nonc1\C(N[C@H]1CCc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C18H22FN5O4S/c1-18(2,9-25)21-14(26)8-29-17-15(23-28-24-17)16(22-27)20-13-6-4-10-3-5-11(19)7-12(10)13/h3,5,7,13,25,27H,4,6,8-9H2,1-2H3,(H,20,22)(H,21,26)/t13-/m0/s1
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n/an/a 59.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494804
PNG
(N-{2-[(4-{N-[(7S)-4- fluorobicyclo[4.2.0]octa-1,3,...)
Show SMILES OCC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H16FN5O4S/c16-9-2-1-8-5-11(10(8)6-9)18-14(19-24)13-15(21-25-20-13)26-4-3-17-12(23)7-22/h1-2,6,11,22,24H,3-5,7H2,(H,17,23)(H,18,19)/t11-/m0/s1
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n/an/a 59.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494826
PNG
(N-((S)-4- fluorobicyclo[4.2.0]octa- 1(6),2,4-trien...)
Show SMILES CS(=O)(=O)NCC(O)CSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H18FN5O5S2/c1-28(24,25)17-6-10(22)7-27-15-13(20-26-21-15)14(19-23)18-12-4-8-2-3-9(16)5-11(8)12/h2-3,5,10,12,17,22-23H,4,6-7H2,1H3,(H,18,19)/t10?,12-/m0/s1
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n/an/a 59.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494813
PNG
(N-(4-fluorobicyclo[4.2.0]octa- 1,3,5-trien-7-yl)-N...)
Show SMILES OCC(=O)N1CC(C1)Sc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H16FN5O4S/c17-9-2-1-8-3-12(11(8)4-9)18-15(19-25)14-16(21-26-20-14)27-10-5-22(6-10)13(24)7-23/h1-2,4,10,12,23,25H,3,5-7H2,(H,18,19)
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n/an/a 60.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494782
PNG
(N-(2,3-dihydroxypropyl)- N~2~-(4-{N-[(1S)-6-fluoro...)
Show SMILES OCC(O)CNC(=O)CNc1nonc1\C(N[C@H]1CCc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C17H21FN6O5/c18-10-3-1-9-2-4-13(12(9)5-10)21-17(22-28)15-16(24-29-23-15)20-7-14(27)19-6-11(26)8-25/h1,3,5,11,13,25-26,28H,2,4,6-8H2,(H,19,27)(H,20,24)(H,21,22)/t11?,13-/m0/s1
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n/an/a 62.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494798
PNG
(N~2~-{4-[N-(4- fluorobicyclo[4.2.0]octa-1,3,5- tri...)
Show SMILES CC(O)CNC(=O)CNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H19FN6O4/c1-8(24)6-18-13(25)7-19-15-14(22-27-23-15)16(21-26)20-12-4-9-2-3-10(17)5-11(9)12/h2-3,5,8,12,24,26H,4,6-7H2,1H3,(H,18,25)(H,19,23)(H,20,21)
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n/an/a 62.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494771
PNG
(US10988487, Example 167)
Show SMILES NS(=O)(=O)NC[C@@H](O)CSc1nonc1\C(N[C@@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C14H17FN6O5S2/c15-8-2-1-7-3-11(10(7)4-8)18-13(19-23)12-14(21-26-20-12)27-6-9(22)5-17-28(16,24)25/h1-2,4,9,11,17,22-23H,3,5-6H2,(H,18,19)(H2,16,24,25)/t9-,11-/m1/s1
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n/an/a 62.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494647
PNG
(US10988487, Example 43)
Show SMILES OCCNC(=O)CSc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H18FN5O4S/c17-10-3-1-9-2-4-12(11(9)7-10)19-15(20-25)14-16(22-26-21-14)27-8-13(24)18-5-6-23/h1,3,7,12,23,25H,2,4-6,8H2,(H,18,24)(H,19,20)
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n/an/a 64.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494754
PNG
(N-(6-fluoro-2,3-dihydro-1H-inden- 1-yl)-N''-hydrox...)
Show SMILES NC(=O)NCCNc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C15H18FN7O3/c16-9-3-1-8-2-4-11(10(8)7-9)20-14(21-25)12-13(23-26-22-12)18-5-6-19-15(17)24/h1,3,7,11,25H,2,4-6H2,(H,18,23)(H,20,21)(H3,17,19,24)
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n/an/a 65n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50529361
PNG
(CHEMBL4515137 | US10988487, Example 52)
Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r|
Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1
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n/an/a 65.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494808
PNG
(N-[2-({4-[N-(4- fluorobicyclo[4.2.0]octa-1,3,5- tr...)
Show SMILES OCC(=O)NCCNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-4-3-17-12(24)7-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)
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n/an/a 65.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494759
PNG
(2-((4-(N-(4- fluorobicyclo[4.2.0]octa-1(6),2,4- tr...)
Show SMILES CC(C)NC(=O)CNc1nonc1\C(NC1Cc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C16H19FN6O3/c1-8(2)19-13(24)7-18-15-14(22-26-23-15)16(21-25)20-12-5-9-3-4-10(17)6-11(9)12/h3-4,6,8,12,25H,5,7H2,1-2H3,(H,18,23)(H,19,24)(H,20,21)
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n/an/a 65.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM494719
PNG
(N-(6-fluoro-2,3-dihydro-1H-inden- 1-yl)-N''-hydrox...)
Show SMILES COCCNC(=O)NCCSc1nonc1\C(NC1CCc2ccc(F)cc12)=N\O
Show InChI InChI=1S/C18H23FN6O4S/c1-28-8-6-20-18(26)21-7-9-30-17-15(24-29-25-17)16(23-27)22-14-5-3-11-2-4-12(19)10-13(11)14/h2,4,10,14,27H,3,5-9H2,1H3,(H,22,23)(H2,20,21,26)
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n/an/a 66.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...

US Patent US10988487 (2021)


BindingDB Entry DOI: 10.7270/Q25T3PKG
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%