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19 similar compounds to monomer 50233417

Compile data set for download or QSAR
Wt: 498.1
BDBM50205412
Wt: 938.3
BDBM50270549
Wt: 892.4
BDBM50306711
Wt: 420.1
BDBM50233410
Wt: 524.4
BDBM50233390
Wt: 790.8
BDBM50233416
Wt: 953.0
BDBM50233419
Wt: 360.1
BDBM50233428
Wt: 344.1
BDBM50233425
Wt: 953.0
BDBM50233418
Wt: 374.1
BDBM50233427
Wt: 420.1
BDBM50233409
Wt: 513.3
BDBM50233408
Wt: 359.1
BDBM50233432
Wt: 933.2
BDBM50233420
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50205412,50270549,50306711,50233410,50233390,50233416,50233419,50233428,50233425,50233418,50233427,50233409,50233408,50233432,50233420   
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
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233416
PNG
(CHEMBL4065055)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C36H50N6O12S/c1-55-12-11-24(41-33(50)23(37)13-20-7-9-21(44)10-8-20)34(51)39-16-28(45)40-25(14-19-5-3-2-4-6-19)35(52)42-17-22(15-26(42)32(38)49)53-36-31(48)30(47)29(46)27(18-43)54-36/h2-10,22-27,29-31,36,43-44,46-48H,11-18,37H2,1H3,(H2,38,49)(H,39,51)(H,40,45)(H,41,50)/t22-,23-,24+,25-,26-,27+,29+,30-,31+,36+/m0/s1
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159n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK293 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233418
PNG
(CHEMBL4101712)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31+,32+,33+,34-,35+,36+,41+,42+/m0/s1
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203n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233419
PNG
(CHEMBL4083712)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31-,32+,33+,34-,35+,36+,41+,42+/m0/s1
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223n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233416
PNG
(CHEMBL4065055)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C36H50N6O12S/c1-55-12-11-24(41-33(50)23(37)13-20-7-9-21(44)10-8-20)34(51)39-16-28(45)40-25(14-19-5-3-2-4-6-19)35(52)42-17-22(15-26(42)32(38)49)53-36-31(48)30(47)29(46)27(18-43)54-36/h2-10,22-27,29-31,36,43-44,46-48H,11-18,37H2,1H3,(H2,38,49)(H,39,51)(H,40,45)(H,41,50)/t22-,23-,24+,25-,26-,27+,29+,30-,31+,36+/m0/s1
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313n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233416
PNG
(CHEMBL4065055)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C36H50N6O12S/c1-55-12-11-24(41-33(50)23(37)13-20-7-9-21(44)10-8-20)34(51)39-16-28(45)40-25(14-19-5-3-2-4-6-19)35(52)42-17-22(15-26(42)32(38)49)53-36-31(48)30(47)29(46)27(18-43)54-36/h2-10,22-27,29-31,36,43-44,46-48H,11-18,37H2,1H3,(H2,38,49)(H,39,51)(H,40,45)(H,41,50)/t22-,23-,24+,25-,26-,27+,29+,30-,31+,36+/m0/s1
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390n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233419
PNG
(CHEMBL4083712)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31-,32+,33+,34-,35+,36+,41+,42+/m0/s1
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528n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK293 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233418
PNG
(CHEMBL4101712)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31+,32+,33+,34-,35+,36+,41+,42+/m0/s1
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559n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK293 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233418
PNG
(CHEMBL4101712)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31+,32+,33+,34-,35+,36+,41+,42+/m0/s1
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635n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233419
PNG
(CHEMBL4083712)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31-,32+,33+,34-,35+,36+,41+,42+/m0/s1
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843n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Bioorg Med Chem 25: 2260-2265 (2017)


Article DOI: 10.1016/j.bmc.2017.02.052
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50233420
PNG
(CHEMBL4092271)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(cc1)[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C54H76N8O6/c1-32(55-9)47(63)60-45(53(3,4)5)51(67)59-43(49(65)57-41-23-15-19-36-17-11-13-21-39(36)41)29-34-25-27-35(28-26-34)38-30-44(50(66)58-42-24-16-20-37-18-12-14-22-40(37)42)62(31-38)52(68)46(54(6,7)8)61-48(64)33(2)56-10/h11-14,17-18,21-22,25-28,32-33,38,41-46,55-56H,15-16,19-20,23-24,29-31H2,1-10H3,(H,57,65)(H,58,66)(H,59,67)(H,60,63)(H,61,64)/t32-,33-,38-,41+,42+,43?,44-,45+,46+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF a...


ACS Med Chem Lett 8: 471-473 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00148
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233425
PNG
(CHEMBL4063847)
Show SMILES CN(C)c1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H11BrFN5O2/c1-18(2)11-9(16-20-17-11)10(15-19)14-6-3-4-8(13)7(12)5-6/h3-5,19H,1-2H3,(H,14,15)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233427
PNG
(CHEMBL4091895)
Show SMILES COCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C12H13BrFN5O3/c1-21-5-4-15-11-10(18-22-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17)
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n/an/a 100n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233428
PNG
(CHEMBL4072733)
Show SMILES OCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H11BrFN5O3/c12-7-5-6(1-2-8(7)13)15-11(16-20)9-10(14-3-4-19)18-21-17-9/h1-2,5,19-20H,3-4H2,(H,14,18)(H,15,16)
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n/an/a 22n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233432
PNG
(CHEMBL4099627)
Show SMILES NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17)
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n/an/a 290n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233428
PNG
(CHEMBL4072733)
Show SMILES OCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H11BrFN5O3/c12-7-5-6(1-2-8(7)13)15-11(16-20)9-10(14-3-4-19)18-21-17-9/h1-2,5,19-20H,3-4H2,(H,14,18)(H,15,16)
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n/an/a 170n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233425
PNG
(CHEMBL4063847)
Show SMILES CN(C)c1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H11BrFN5O2/c1-18(2)11-9(16-20-17-11)10(15-19)14-6-3-4-8(13)7(12)5-6/h3-5,19H,1-2H3,(H,14,15)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233432
PNG
(CHEMBL4099627)
Show SMILES NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17)
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n/an/a 98n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233410
PNG
(CHEMBL4100232)
Show SMILES OB(O)c1ccc(F)cc1NC(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)nc1
Show InChI InChI=1S/C19H13BF4N2O4/c21-13-4-7-15(20(28)29)16(9-13)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27)
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n/an/a 16n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233409
PNG
(CHEMBL4084740)
Show SMILES OB(O)c1cc(F)ccc1NC(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)nc1
Show InChI InChI=1S/C19H13BF4N2O4/c21-13-4-7-16(15(9-13)20(28)29)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27)
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n/an/a 13n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233408
PNG
(CHEMBL4090644)
Show SMILES CN(c1ccc(OC(F)(F)F)cc1)c1ccc(cn1)C(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1
Show InChI InChI=1S/C26H27BF3N3O4/c1-24(2)25(3,4)37-27(36-24)20-8-6-7-9-21(20)32-23(34)17-10-15-22(31-16-17)33(5)18-11-13-19(14-12-18)35-26(28,29)30/h6-16H,1-5H3,(H,32,34)
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n/an/a 40n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233390
PNG
(CHEMBL4097968)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-9-10-31-19(13-18)33-24(36)16-5-1-14(2-6-16)20-21-22(30)32-11-12-35(21)23(34-20)15-3-7-17(8-4-15)25(37)38/h1-2,5-6,9-13,15,17H,3-4,7-8H2,(H2,30,32)(H,37,38)(H,31,33,36)/t15-,17-
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n/an/a 77n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233390
PNG
(CHEMBL4097968)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](CC1)C(O)=O
Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-9-10-31-19(13-18)33-24(36)16-5-1-14(2-6-16)20-21-22(30)32-11-12-35(21)23(34-20)15-3-7-17(8-4-15)25(37)38/h1-2,5-6,9-13,15,17H,3-4,7-8H2,(H2,30,32)(H,37,38)(H,31,33,36)/t15-,17-
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n/an/a 1.20n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
More data for this
Ligand-Target Pair
Pyrimidinergic receptor P2Y6


(Homo sapiens (Human))
BDBM50270549
PNG
(CHEMBL503256 | P1-((2-benzyl-1,3-dioxolo-4-yl)urid...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(Cc3ccccc3)O[C@H]12)n1ccc(=O)[nH]c1=O)n1cc(I)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H30IN4O20P3/c27-13-9-31(26(37)29-22(13)35)23-19(34)18(33)14(46-23)10-44-52(38,39)50-54(42,43)51-53(40,41)45-11-15-20-21(24(47-15)30-7-6-16(32)28-25(30)36)49-17(48-20)8-12-4-2-1-3-5-12/h1-7,9,14-15,17-21,23-24,33-34H,8,10-11H2,(H,38,39)(H,40,41)(H,42,43)(H,28,32,36)(H,29,35,37)/t14-,15-,17?,18-,19-,20-,21-,23-,24-/m1/s1
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n/an/an/an/a 5.49E+3n/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity as...


Bioorg Med Chem 16: 6319-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.013
BindingDB Entry DOI: 10.7270/Q2K07569
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50270549
PNG
(CHEMBL503256 | P1-((2-benzyl-1,3-dioxolo-4-yl)urid...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H]2OC(Cc3ccccc3)O[C@H]12)n1ccc(=O)[nH]c1=O)n1cc(I)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H30IN4O20P3/c27-13-9-31(26(37)29-22(13)35)23-19(34)18(33)14(46-23)10-44-52(38,39)50-54(42,43)51-53(40,41)45-11-15-20-21(24(47-15)30-7-6-16(32)28-25(30)36)49-17(48-20)8-12-4-2-1-3-5-12/h1-7,9,14-15,17-21,23-24,33-34H,8,10-11H2,(H,38,39)(H,40,41)(H,42,43)(H,28,32,36)(H,29,35,37)/t14-,15-,17?,18-,19-,20-,21-,23-,24-/m1/s1
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n/an/an/an/a 9.97E+3n/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity as...


Bioorg Med Chem 16: 6319-32 (2008)


Article DOI: 10.1016/j.bmc.2008.05.013
BindingDB Entry DOI: 10.7270/Q2K07569
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50233427
PNG
(CHEMBL4091895)
Show SMILES COCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C12H13BrFN5O3/c1-21-5-4-15-11-10(18-22-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17)
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n/an/a 200n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
More data for this
Ligand-Target Pair
Purinergic receptor P2Y2


(Homo sapiens (Human))
BDBM50205412
PNG
(2'-methoxy-UTP | CHEMBL220337)
Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C10H17N2O15P3/c1-23-8-7(14)5(25-9(8)12-3-2-6(13)11-10(12)15)4-24-29(19,20)27-30(21,22)26-28(16,17)18/h2-3,5,7-9,14H,4H2,1H3,(H,19,20)(H,21,22)(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
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n/an/an/an/a 1.43E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C


J Med Chem 50: 1166-76 (2007)


Article DOI: 10.1021/jm060903o
BindingDB Entry DOI: 10.7270/Q2PK0GZ1
More data for this
Ligand-Target Pair
Pyrimidinergic receptor P2Y6


(Homo sapiens (Human))
BDBM50306711
PNG
(CHEMBL590441 | INS-48823)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C3OC(Cc4ccccc4)OC23)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C26H32N4O23P4/c31-16-6-8-29(25(35)27-16)23-20(34)19(33)14(47-23)11-45-54(37,38)51-56(41,42)53-57(43,44)52-55(39,40)46-12-15-21-22(24(48-15)30-9-7-17(32)28-26(30)36)50-18(49-21)10-13-4-2-1-3-5-13/h1-9,14-15,18-24,33-34H,10-12H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,27,31,35)(H,28,32,36)/t14-,15-,18?,19-,20-,21?,22?,23-,24-/m1/s1
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n/an/an/an/a 140n/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay


J Med Chem 53: 1673-85 (2010)


Article DOI: 10.1021/jm901450d
BindingDB Entry DOI: 10.7270/Q2ZW1MWR
More data for this
Ligand-Target Pair