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Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'lin' and Initial = 'hs'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075926
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(CCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-37-31-21-25(8-11-27(31)23-35-17-4-5-18-35)20-30-29-13-12-28(36)22-32(29)38-33(30)26-9-6-24(7-10-26)14-19-34-15-2-3-16-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075934
PNG
(2-[4-(2-Amino-3-hydroxy-propoxy)-phenyl]-3-(3-meth...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCC(N)CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075928
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[6-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)nc2)ccc1CN1CCCC1
Show InChI InChI=1S/C32H37N3O3S/c1-37-29-19-23(6-7-25(29)22-35-14-4-5-15-35)18-28-27-10-9-26(36)20-30(27)39-32(28)24-8-11-31(33-21-24)38-17-16-34-12-2-3-13-34/h6-11,19-21,36H,2-5,12-18,22H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075937
PNG
(2-{4-[2-(2-Hydroxymethyl-pyrrolidin-1-yl)-ethoxy]-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075938
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075932
PNG
(2-(1,1-Dioxo-1lambda*6*-thiomorpholin-4-yl)-N-{4-[...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN3CCS(=O)(=O)CC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H37N3O5S2/c1-41-30-19-23(4-5-25(30)21-35-12-2-3-13-35)18-29-28-11-10-27(37)20-31(28)42-33(29)24-6-8-26(9-7-24)34-32(38)22-36-14-16-43(39,40)17-15-36/h4-11,19-20,37H,2-3,12-18,21-22H2,1H3,(H,34,38)
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075935
PNG
(3-(3-Methyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(...)
Show SMILES Cc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075931
PNG
(3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PY...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2
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2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075939
PNG
(2-Dimethylamino-N-{4-[6-hydroxy-3-(3-methoxy-4-pyr...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN(C)C)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C31H35N3O3S/c1-33(2)20-30(36)32-24-10-8-22(9-11-24)31-27(26-13-12-25(35)18-29(26)38-31)16-21-6-7-23(28(17-21)37-3)19-34-14-4-5-15-34/h6-13,17-18,35H,4-5,14-16,19-20H2,1-3H3,(H,32,36)
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2.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075927
PNG
(2-[4-(2-Amino-ethoxy)-phenyl]-3-(3-methoxy-4-pyrro...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075930
PNG
(2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-3-(4-pyrro...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H36N2O2S/c35-27-11-14-29-30(21-24-5-7-25(8-6-24)23-34-17-3-4-18-34)32(37-31(29)22-27)26-9-12-28(13-10-26)36-20-19-33-15-1-2-16-33/h5-14,22,35H,1-4,15-21,23H2
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4.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075941
PNG
(3-(3-Hydroxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H36N2O3S/c35-26-9-12-28-29(19-23-5-6-25(30(36)20-23)22-34-15-3-4-16-34)32(38-31(28)21-26)24-7-10-27(11-8-24)37-18-17-33-13-1-2-14-33/h5-12,20-21,35-36H,1-4,13-19,22H2
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5.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075933
PNG
(2-[4-(2-Amino-ethyl)-phenyl]-3-(3-methoxy-4-pyrrol...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(CCN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H32N2O2S/c1-33-27-17-21(6-9-23(27)19-31-14-2-3-15-31)16-26-25-11-10-24(32)18-28(25)34-29(26)22-7-4-20(5-8-22)12-13-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
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5.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075929
PNG
(2-Amino-N-{4-[6-hydroxy-3-(3-methoxy-4-pyrrolidin-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H31N3O3S/c1-35-26-15-19(4-5-21(26)18-32-12-2-3-13-32)14-25-24-11-10-23(33)16-27(24)36-29(25)20-6-8-22(9-7-20)31-28(34)17-30/h4-11,15-16,33H,2-3,12-14,17-18,30H2,1H3,(H,31,34)
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7n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075940
PNG
(5-{6-Hydroxy-2-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(c3)C#N)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C33H35N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,23H2
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7.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075936
PNG
(3-(3-Aminomethyl-4-pyrrolidin-1-ylmethyl-benzyl)-2...)
Show SMILES NCc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2
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11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006909
PNG
(2-Butyl-5-chloro-3-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
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n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to Angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50009714
PNG
(CHEMBL191 | {2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5...)
Show SMILES CCCCC1=NC(Cl)C(CO)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C22H25ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,19,21,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006911
PNG
(2-Butyl-5-chloro-3-{4-[2-(2H-tetrazol-5-yl)-cyclop...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)C1=C(CCC1)c1nnn[nH]1 |t:22|
Show InChI InChI=1S/C21H23ClN6O2/c1-2-3-7-17-23-19(22)18(21(29)30)28(17)12-13-8-10-14(11-9-13)15-5-4-6-16(15)20-24-26-27-25-20/h8-11H,2-7,12H2,1H3,(H,29,30)(H,24,25,26,27)
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n/an/a 310n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006910
PNG
(2-Butyl-5-chloro-3-{4-[2-(2H-tetrazol-5-yl)-cycloh...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)C1=C(CCCCC1)c1nnn[nH]1 |t:22|
Show InChI InChI=1S/C23H27ClN6O2/c1-2-3-9-19-25-21(24)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-7-5-4-6-8-18(17)22-26-28-29-27-22/h10-13H,2-9,14H2,1H3,(H,31,32)(H,26,27,28,29)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006908
PNG
(2-Butyl-5-chloro-3-{4-[2-(2H-tetrazol-5-yl)-cycloh...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)C1=C(CCCC1)c1nnn[nH]1 |t:22|
Show InChI InChI=1S/C22H25ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h9-12H,2-8,13H2,1H3,(H,30,31)(H,25,26,27,28)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006912
PNG
((2-Butyl-5-chloro-3-{4-[2-(2H-tetrazol-5-yl)-cyclo...)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)C1=C(CCCCC1)c1nnn[nH]1 |t:21|
Show InChI InChI=1S/C23H29ClN6O/c1-2-3-9-21-25-22(24)20(15-31)30(21)14-16-10-12-17(13-11-16)18-7-5-4-6-8-19(18)23-26-28-29-27-23/h10-13,31H,2-9,14-15H2,1H3,(H,26,27,28,29)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006914
PNG
((2-Butyl-5-chloro-3-{4-[2-(2H-tetrazol-5-yl)-cyclo...)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)C1=C(CCCC1)c1nnn[nH]1 |t:21|
Show InChI InChI=1S/C22H27ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h9-12,30H,2-8,13-14H2,1H3,(H,25,26,27,28)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50006913
PNG
((2-Butyl-5-chloro-3-{4-[2-(2H-tetrazol-5-yl)-cyclo...)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)C1=C(CCC1)c1nnn[nH]1 |t:21|
Show InChI InChI=1S/C21H25ClN6O/c1-2-3-7-19-23-20(22)18(13-29)28(19)12-14-8-10-15(11-9-14)16-5-4-6-17(16)21-24-26-27-25-21/h8-11,29H,2-7,12-13H2,1H3,(H,24,25,26,27)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit binding of radioligand [125I]-AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tis...


J Med Chem 35: 2658-67 (1992)


BindingDB Entry DOI: 10.7270/Q2930S4R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of aurora B (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of PI3K alpha (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of C-Raf (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of B-Raf (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of IGF-1R (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of PI3K beta (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of aurora A (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Cdk1/cyclin B (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of CHK2 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Nek2 (unknown origin)


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of MET (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Kit (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50015314
PNG
(CHEMBL3263869)
Show SMILES COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Show InChI InChI=1S/C24H20FN3O3S/c1-14-10-19(31-18-6-4-17(30-3)5-7-18)11-15(2)22(14)20-13-32-24(27-20)28-23(29)16-8-9-26-21(25)12-16/h4-13H,1-3H3,(H,27,28,29)
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Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG after 60 mins by competitive binding assay


J Med Chem 57: 4098-110 (2014)


Article DOI: 10.1021/jm401990s
BindingDB Entry DOI: 10.7270/Q23J3FH9
More data for this
Ligand-Target Pair