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Compile Data Set for Download or QSAR

Found 889 hits with Last Name = 'qin' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449263
PNG
(CHEMBL3125333)
Show SMILES OC(=O)CCCCc1nc2cc(ccc2c(=O)n1-c1ccc(F)cc1)C1=NOC2(C1)Cc1ccccc1C2
Show InChI InChI=1S/C30H26FN3O4/c31-22-10-12-23(13-11-22)34-27(7-3-4-8-28(35)36)32-25-15-19(9-14-24(25)29(34)37)26-18-30(38-33-26)16-20-5-1-2-6-21(20)17-30/h1-2,5-6,9-15H,3-4,7-8,16-18H2,(H,35,36)
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PubMed
1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449259
PNG
(CHEMBL3125329)
Show SMILES CCCCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C32H32FN3O4/c1-2-3-19-32(23-9-5-4-6-10-23)21-28(35-40-32)22-13-18-26-27(20-22)34-29(11-7-8-12-30(37)38)36(31(26)39)25-16-14-24(33)15-17-25/h4-6,9-10,13-18,20H,2-3,7-8,11-12,19,21H2,1H3,(H,37,38)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449257
PNG
(CHEMBL3125327)
Show SMILES CCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O4/c1-2-30(21-8-4-3-5-9-21)19-26(33-38-30)20-12-17-24-25(18-20)32-27(10-6-7-11-28(35)36)34(29(24)37)23-15-13-22(31)14-16-23/h3-5,8-9,12-18H,2,6-7,10-11,19H2,1H3,(H,35,36)
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449258
PNG
(CHEMBL3125328)
Show SMILES CCCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C31H30FN3O4/c1-2-18-31(22-8-4-3-5-9-22)20-27(34-39-31)21-12-17-25-26(19-21)33-28(10-6-7-11-29(36)37)35(30(25)38)24-15-13-23(32)14-16-24/h3-5,8-9,12-17,19H,2,6-7,10-11,18,20H2,1H3,(H,36,37)
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449277
PNG
(CHEMBL3125160)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H25FN4O5/c1-30(29-33-22-6-2-3-7-25(22)39-29)17-24(34-40-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449261
PNG
(CHEMBL3125331)
Show SMILES COCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O5/c1-38-19-30(21-7-3-2-4-8-21)18-26(33-39-30)20-11-16-24-25(17-20)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)
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1.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449272
PNG
(CHEMBL3125342)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H25ClFN3O4/c1-29(19-7-9-20(30)10-8-19)17-25(33-38-29)18-6-15-23-24(16-18)32-26(4-2-3-5-27(35)36)34(28(23)37)22-13-11-21(31)12-14-22/h6-16H,2-5,17H2,1H3,(H,35,36)/t29-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449278
PNG
(CHEMBL3125161)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H25FN4O4S/c1-30(29-33-22-6-2-3-7-25(22)40-29)17-24(34-39-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449260
PNG
(CHEMBL3125330)
Show SMILES OCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C29H26FN3O5/c30-21-11-13-22(14-12-21)33-26(8-4-5-9-27(35)36)31-24-16-19(10-15-23(24)28(33)37)25-17-29(18-34,38-32-25)20-6-2-1-3-7-20/h1-3,6-7,10-16,34H,4-5,8-9,17-18H2,(H,35,36)
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449276
PNG
(CHEMBL3125159)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O5/c1-30(28(37)19-7-3-2-4-8-19)18-25(33-39-30)20-11-16-23-24(17-20)32-26(9-5-6-10-27(35)36)34(29(23)38)22-14-12-21(31)13-15-22/h2-4,7-8,11-17,28,37H,5-6,9-10,18H2,1H3,(H,35,36)/t28-,30+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449267
PNG
(CHEMBL3125337)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H25ClFN3O4/c1-29(19-7-9-20(30)10-8-19)17-25(33-38-29)18-6-15-23-24(16-18)32-26(4-2-3-5-27(35)36)34(28(23)37)22-13-11-21(31)12-14-22/h6-16H,2-5,17H2,1H3,(H,35,36)/t29-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449255
PNG
(CHEMBL3125322)
Show SMILES OC(=O)CCCCc1nc2cc(ccc2c(=O)n1-c1ccc(F)cc1)-c1cc(on1)-c1ccccc1
Show InChI InChI=1S/C28H22FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-17H,4-5,8-9H2,(H,33,34)
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Partial agonist activity at human CRTH2 receptor expressed in HEK cells assessed as forskolin-induced cAMP formation preincubated for 10 mins followe...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150169
PNG
(US8980887, Compound 13)
Show SMILES CCN(Cc1ccccc1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(C)cc1
Show InChI InChI=1S/C26H27N3O/c1-4-28(18-21-8-6-5-7-9-21)25(30)17-23-26(22-12-10-19(2)11-13-22)27-24-16-20(3)14-15-29(23)24/h5-16H,4,17-18H2,1-3H3
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US Patent
2.97 -49.5 6.99n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449268
PNG
(CHEMBL3125338)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1cccc(c1)C#N
Show InChI InChI=1S/C30H25FN4O4/c1-30(21-6-4-5-19(15-21)18-32)17-26(34-39-30)20-9-14-24-25(16-20)33-27(7-2-3-8-28(36)37)35(29(24)38)23-12-10-22(31)11-13-23/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,36,37)/t30-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449266
PNG
(CHEMBL3125336)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C29H24F3N3O4/c1-29(18-13-20(31)15-21(32)14-18)16-25(34-39-29)17-6-11-23-24(12-17)33-26(4-2-3-5-27(36)37)35(28(23)38)22-9-7-19(30)8-10-22/h6-15H,2-5,16H2,1H3,(H,36,37)/t29-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449264
PNG
(CHEMBL3125334)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)/t29-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449275
PNG
(CHEMBL3125158)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)[C@@H](O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O5/c1-30(28(37)19-7-3-2-4-8-19)18-25(33-39-30)20-11-16-23-24(17-20)32-26(9-5-6-10-27(35)36)34(29(23)38)22-14-12-21(31)13-15-22/h2-4,7-8,11-17,28,37H,5-6,9-10,18H2,1H3,(H,35,36)/t28-,30-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449265
PNG
(CHEMBL3125335)
Show SMILES C[C@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H25F2N3O4/c1-29(19-7-9-20(30)10-8-19)17-25(33-38-29)18-6-15-23-24(16-18)32-26(4-2-3-5-27(35)36)34(28(23)37)22-13-11-21(31)12-14-22/h6-16H,2-5,17H2,1H3,(H,35,36)/t29-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449256
PNG
(CHEMBL3125326)
Show SMILES CC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)
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4.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449283
PNG
(CHEMBL3125321)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H25FN4O4S/c1-30(29-33-22-6-2-3-7-25(22)40-29)17-24(34-39-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449270
PNG
(CHEMBL3125340)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H25F2N3O4/c1-29(19-7-9-20(30)10-8-19)17-25(33-38-29)18-6-15-23-24(16-18)32-26(4-2-3-5-27(35)36)34(28(23)37)22-13-11-21(31)12-14-22/h6-16H,2-5,17H2,1H3,(H,35,36)/t29-/m1/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150168
PNG
(US8980887, Compound 11)
Show SMILES COCCN(Cc1ccccn1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H24Cl2N4O2/c1-17-8-10-31-22(25(29-23(31)13-17)18-6-7-20(26)21(27)14-18)15-24(32)30(11-12-33-2)16-19-5-3-4-9-28-19/h3-10,13-14H,11-12,15-16H2,1-2H3
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US Patent
6.66 -47.5 15.6n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150164
PNG
(US8980887, Compound 1)
Show SMILES CCN(Cc1ccccc1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClN3O/c1-3-28(17-19-7-5-4-6-8-19)24(30)16-22-25(20-9-11-21(26)12-10-20)27-23-15-18(2)13-14-29(22)23/h4-15H,3,16-17H2,1-2H3
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US Patent
7.17 -47.3 16.9n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449279
PNG
(CHEMBL3125162)
Show SMILES C[C@]1(Cc2ccccc2)CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m0/s1
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7.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449274
PNG
(CHEMBL3125157)
Show SMILES C[C@@]1(Cc2ccccc2)CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m1/s1
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7.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150166
PNG
(US8980887, Compound 8)
Show SMILES CCN(Cc1ccccn1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H22Cl2N4O/c1-3-29(15-18-6-4-5-10-27-18)23(31)14-21-24(17-7-8-19(25)20(26)13-17)28-22-12-16(2)9-11-30(21)22/h4-13H,3,14-15H2,1-2H3
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US Patent
9.34 -46.6 21.9n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449271
PNG
(CHEMBL3125341)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C29H24F3N3O4/c1-29(18-13-20(31)15-21(32)14-18)16-25(34-39-29)17-6-11-23-24(12-17)33-26(4-2-3-5-27(36)37)35(28(23)38)22-9-7-19(30)8-10-22/h6-15H,2-5,16H2,1H3,(H,36,37)/t29-/m1/s1
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150167
PNG
(US8980887, Compound 10)
Show SMILES CCN(Cc1ccncc1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H22Cl2N4O/c1-3-29(15-17-6-9-27-10-7-17)23(31)14-21-24(18-4-5-19(25)20(26)13-18)28-22-12-16(2)8-11-30(21)22/h4-13H,3,14-15H2,1-2H3
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US Patent
11.1 -46.2 26.1n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449262
PNG
(CHEMBL3125332)
Show SMILES OC(=O)CCCCc1nc2cc(ccc2c(=O)n1-c1ccc(F)cc1)C1=NOC(C1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H28FN3O4/c35-26-16-18-27(19-17-26)38-31(13-7-8-14-32(39)40)36-29-21-23(15-20-28(29)33(38)41)30-22-34(42-37-30,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-12,15-21H,7-8,13-14,22H2,(H,39,40)
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449281
PNG
(CHEMBL3125319)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O5/c1-30(28(37)19-7-3-2-4-8-19)18-25(33-39-30)20-11-16-23-24(17-20)32-26(9-5-6-10-27(35)36)34(29(23)38)22-14-12-21(31)13-15-22/h2-4,7-8,11-17,28,37H,5-6,9-10,18H2,1H3,(H,35,36)/t28-,30-/m1/s1
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18n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50214871
PNG
(1,4-bis(5,6,7-trihydroxy-8-isobutyl-2-methyl-4-oxo...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccc(cc1)-c1c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c1=O)c2=O
Show InChI InChI=1S/C34H34O10/c1-13(2)11-19-25(35)31(41)29(39)23-27(37)21(15(5)43-33(19)23)17-7-9-18(10-8-17)22-16(6)44-34-20(12-14(3)4)26(36)32(42)30(40)24(34)28(22)38/h7-10,13-14,35-36,39-42H,11-12H2,1-6H3
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18n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449282
PNG
(CHEMBL3125320)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H25FN4O5/c1-30(29-33-22-6-2-3-7-25(22)39-29)17-24(34-40-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m1/s1
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50428721
PNG
(CHEMBL2333155)
Show SMILES CCCC(CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H42ClN5O5S2/c1-2-8-34(29-53-36-10-4-3-5-11-36)43-39-22-21-37(27-40(39)47(49)50)54(51,52)44-41(48)31-15-19-35(20-16-31)46-25-23-45(24-26-46)28-32-9-6-7-12-38(32)30-13-17-33(42)18-14-30/h3-7,9-22,27,34,43H,2,8,23-26,28-29H2,1H3,(H,44,48)
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21n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL (unknown origin)


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449273
PNG
(CHEMBL3125343)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1cccc(c1)C#N
Show InChI InChI=1S/C30H25FN4O4/c1-30(21-6-4-5-19(15-21)18-32)17-26(34-39-30)20-9-14-24-25(16-20)33-27(7-2-3-8-28(36)37)35(29(24)38)23-12-10-22(31)11-13-23/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,36,37)/t30-/m1/s1
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449269
PNG
(CHEMBL3125339)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)/t29-/m1/s1
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50371611
PNG
(CHEMBL258819)
Show SMILES Oc1c(O)c(cc(C(=O)c2ccc(Oc3ccccc3)cc2)c1O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H
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37n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150170
PNG
(US8980887, Compound 14)
Show SMILES CCN(Cc1ccccn1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(C)cc1
Show InChI InChI=1S/C25H26N4O/c1-4-28(17-21-7-5-6-13-26-21)24(30)16-22-25(20-10-8-18(2)9-11-20)27-23-15-19(3)12-14-29(22)23/h5-15H,4,16-17H2,1-3H3
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US Patent
38.7 -43.0 91.0n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50449280
PNG
(CHEMBL3125163)
Show SMILES C[C@@]1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)[C@@H](O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O5/c1-30(28(37)19-7-3-2-4-8-19)18-25(33-39-30)20-11-16-23-24(17-20)32-26(9-5-6-10-27(35)36)34(29(23)38)22-14-12-21(31)13-15-22/h2-4,7-8,11-17,28,37H,5-6,9-10,18H2,1H3,(H,35,36)/t28-,30+/m0/s1
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42n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 1615-20 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.043
BindingDB Entry DOI: 10.7270/Q2JQ12G9
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM150165
PNG
(US8980887, Compound 7)
Show SMILES CCN(Cc1ccccc1)C(=O)Cc1c(nc2cc(C)ccn12)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H23Cl2N3O/c1-3-29(16-18-7-5-4-6-8-18)24(31)15-22-25(19-9-10-20(26)21(27)14-19)28-23-13-17(2)11-12-30(22)23/h4-14H,3,15-16H2,1-2H3
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US Patent
49.2 -42.4 116n/an/an/an/an/a30



Toxicology Academy of Military Medical Sciences P.L.A.

US Patent


Assay Description
Competitive Binding Test of Drug to the Receptor (Rat Heart TSPO) and Radioligand (3H-PK11195): (1) tubes were placed in reaction condition of 30 C.(...


US Patent US8980887 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KP2
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50371613
PNG
(CHEMBL259033)
Show SMILES CC(C)C(=O)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
Show InChI InChI=1S/C23H20O6/c1-13(2)19(24)17-12-18(22(27)23(28)21(17)26)20(25)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-13,26-28H,1-2H3
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340n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50371615
PNG
(CHEMBL270268)
Show SMILES CC(C)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
Show InChI InChI=1S/C22H20O5/c1-13(2)17-12-18(21(25)22(26)20(17)24)19(23)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13,24-26H,1-2H3
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380n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50214872
PNG
(5,6,7-trihydroxy-8-isobutyl-2-methyl-3-phenyl-chro...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccccc1)c2=O
Show InChI InChI=1S/C20H20O5/c1-10(2)9-13-16(21)19(24)18(23)15-17(22)14(11(3)25-20(13)15)12-7-5-4-6-8-12/h4-8,10,21,23-24H,9H2,1-3H3
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400n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50428720
PNG
(CHEMBL2333140)
Show SMILES NC(=O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H13ClN2O4S/c21-13-6-8-14(9-7-13)28-18-10-5-12(11-17(18)23(26)27)19(24)15-3-1-2-4-16(15)20(22)25/h1-11H,(H2,22,25)
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500n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL (unknown origin)


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50214870
PNG
(5,6,7-trihydroxy-8-isobutyl-2-methyl-4H-chromen-4-...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)cc2=O
Show InChI InChI=1S/C14H16O5/c1-6(2)4-8-11(16)13(18)12(17)10-9(15)5-7(3)19-14(8)10/h5-6,16-18H,4H2,1-3H3
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Article
PubMed
1.69E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50428722
PNG
(CHEMBL2333154)
Show SMILES Oc1c(Br)cc(Cl)cc1C(=O)Nc1cc(ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H11BrCl3NO4S/c20-15-8-11(22)7-14(18(15)25)19(26)24-17-9-13(5-6-16(17)23)29(27,28)12-3-1-10(21)2-4-12/h1-9,25H,(H,24,26)
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4.10E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL (unknown origin)


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50371614
PNG
(CHEMBL269836)
Show SMILES CC(C)c1cc(C(=O)c2ccccc2)c(O)c(O)c1O
Show InChI InChI=1S/C16H16O4/c1-9(2)11-8-12(15(19)16(20)14(11)18)13(17)10-6-4-3-5-7-10/h3-9,18-20H,1-2H3
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4.60E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50428723
PNG
(CHEMBL2333153)
Show SMILES COC1=CC(=N\C1=C\c1[nH]cc(C)c1C)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C20H19N3O/c1-12-11-21-16(13(12)2)9-19-20(24-3)10-18(23-19)17-8-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-9+
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4.69E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL (unknown origin)


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM85273
PNG
(BI-21C5)
Show SMILES Oc1ccccc1-c1cc(-c2ccc3OCOc3c2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C19H12N2O4/c20-9-14-13(11-5-6-17-18(7-11)25-10-24-17)8-15(21-19(14)23)12-3-1-2-4-16(12)22/h1-8,22H,10H2,(H,21,23)
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5.10E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL (unknown origin)


Eur J Med Chem 59: 141-9 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.050
BindingDB Entry DOI: 10.7270/Q25B03V2
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50416746
PNG
(CHEMBL1242387)
Show SMILES COc1cc2nccc(Oc3ccc4c(cccc4c3)C(=O)Nc3ccc(Cl)cc3)c2cc1C(C)=O
Show InChI InChI=1S/C29H21ClN2O4/c1-17(33)24-15-25-26(16-28(24)35-2)31-13-12-27(25)36-21-10-11-22-18(14-21)4-3-5-23(22)29(34)32-20-8-6-19(30)7-9-20/h3-16H,1-2H3,(H,32,34)
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n/an/a 0.200n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2 after 60 mins


J Mol Graph Model 27: 642-54 (2008)


Article DOI: 10.1016/j.jmgm.2008.10.006
BindingDB Entry DOI: 10.7270/Q2C24XNX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50376025
PNG
(AMG-0309 | CHEMBL409538)
Show SMILES COc1cc2nccc(Oc3ccc4c(cccc4c3)C(=O)Nc3ccon3)c2cc1OC
Show InChI InChI=1S/C25H19N3O5/c1-30-22-13-19-20(14-23(22)31-2)26-10-8-21(19)33-16-6-7-17-15(12-16)4-3-5-18(17)25(29)27-24-9-11-32-28-24/h3-14H,1-2H3,(H,27,28,29)
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n/an/a 0.200n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2 after 60 mins


J Mol Graph Model 27: 642-54 (2008)


Article DOI: 10.1016/j.jmgm.2008.10.006
BindingDB Entry DOI: 10.7270/Q2C24XNX
More data for this
Ligand-Target Pair
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