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Compile Data Set for Download or QSAR

Found 1067 hits with Last Name = 'tang' and Initial = 'f'   
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
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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440n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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2.18E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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8.11E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Pharm Res 19: 773-9 (2002)


Article DOI: 10.1023/a:1016192413308
BindingDB Entry DOI: 10.7270/Q2765GMM
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50017681
PNG
((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1
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8.59E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
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1.15E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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1.51E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50001285
PNG
((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...)
Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
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2.64E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Pharm Res 19: 773-9 (2002)


Article DOI: 10.1023/a:1016192413308
BindingDB Entry DOI: 10.7270/Q2765GMM
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50368352
PNG
(Cerubidine | DAUNORUBICIN)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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4.94E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Pharm Res 19: 773-9 (2002)


Article DOI: 10.1023/a:1016192413308
BindingDB Entry DOI: 10.7270/Q2765GMM
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50368352
PNG
(Cerubidine | DAUNORUBICIN)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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1.11E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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1.40E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139772
PNG
(22-oxovincaleukoblastine | leurocristine | vincris...)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
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2.13E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
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2.95E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Pharm Res 19: 773-9 (2002)


Article DOI: 10.1023/a:1016192413308
BindingDB Entry DOI: 10.7270/Q2765GMM
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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7.56E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Pharm Res 19: 773-9 (2002)


Article DOI: 10.1023/a:1016192413308
BindingDB Entry DOI: 10.7270/Q2765GMM
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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7.68E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells


Pharm Res 19: 765-72 (2002)


Article DOI: 10.1023/a:1016140429238
BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50139772
PNG
(22-oxovincaleukoblastine | leurocristine | vincris...)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
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8.02E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells


Pharm Res 19: 773-9 (2002)


Article DOI: 10.1023/a:1016192413308
BindingDB Entry DOI: 10.7270/Q2765GMM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem 23: 6059-68 (2015)


Article DOI: 10.1016/j.bmc.2015.05.043
BindingDB Entry DOI: 10.7270/Q2445P7J
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4817
PNG
(N-[2-(dimethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo...)
Show SMILES CN(C)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C20H23FN4O2/c1-11-17(23-12(2)18(11)20(27)22-7-8-25(3)4)10-15-14-9-13(21)5-6-16(14)24-19(15)26/h5-6,9-10,23H,7-8H2,1-4H3,(H,22,27)(H,24,26)/b15-10-
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n/an/a 0.5n/an/an/an/an/an/a



SUGEN, Inc.



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of EGF-R or PDGFR-beta kinase autophosphorylation activity. The assay was performed in 96-well...


J Med Chem 46: 1116-9 (2003)


Article DOI: 10.1021/jm0204183
BindingDB Entry DOI: 10.7270/Q2D50K5B
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443885
PNG
(CHEMBL3091556)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(c(n2)-c2ccc(OC(F)(F)F)cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C27H20F6N4O2/c1-15-4-3-5-16(2)22(15)36-24(38)18-6-10-19(11-7-18)35-25-34-14-21(26(28,29)30)23(37-25)17-8-12-20(13-9-17)39-27(31,32)33/h3-14H,1-2H3,(H,36,38)(H,34,35,37)
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n/an/a 0.530n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443912
PNG
(CHEMBL3091466)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H23N5O/c1-16-5-4-6-17(2)22(16)29-24(31)20-7-9-21(10-8-20)28-25-27-15-18(3)23(30-25)19-11-13-26-14-12-19/h4-15H,1-3H3,(H,29,31)(H,27,28,30)
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n/an/a 0.540n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50201907
PNG
(CHEMBL3940537)
Show SMILES Cc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1-c1cc2CN(CCc2o1)S(C)(=O)=O
Show InChI InChI=1S/C23H27N5O4S/c1-16-14-24-23(25-18-3-5-19(6-4-18)27-9-11-31-12-10-27)26-22(16)21-13-17-15-28(33(2,29)30)8-7-20(17)32-21/h3-6,13-14H,7-12,15H2,1-2H3,(H,24,25,26)
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n/an/a 0.700n/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK2 expressed in baculovirus using TK-substrate-biotin as substrate preincubated for 5 mins followed by s...


Bioorg Med Chem 25: 75-83 (2017)


Article DOI: 10.1016/j.bmc.2016.10.011
BindingDB Entry DOI: 10.7270/Q21Z46CH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50070908
PNG
(CHEMBL3409491)
Show SMILES CCc1cnc(nc1)-n1nc(OC(C)C)c(Oc2c(F)cccc2F)c1C
Show InChI InChI=1S/C19H20F2N4O2/c1-5-13-9-22-19(23-10-13)25-12(4)16(18(24-25)26-11(2)3)27-17-14(20)7-6-8-15(17)21/h6-11H,5H2,1-4H3
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n/an/a 0.794n/an/an/an/an/an/a



Institut Pasteur

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry


J Med Chem 58: 860-77 (2015)


Article DOI: 10.1021/jm501446r
BindingDB Entry DOI: 10.7270/Q2K9396J
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443889
PNG
(CHEMBL3091552)
Show SMILES CCCc1cc(nc(Nc2ccc(cc2)C(=O)Nc2c(C)cccc2C)n1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H27F3N4O2/c1-4-6-23-17-25(20-11-15-24(16-12-20)38-29(30,31)32)35-28(34-23)33-22-13-9-21(10-14-22)27(37)36-26-18(2)7-5-8-19(26)3/h5,7-17H,4,6H2,1-3H3,(H,36,37)(H,33,34,35)
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n/an/a 0.800n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4818
PNG
(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yli...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN1CCCC1
Show InChI InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 1n/an/an/an/an/an/a



SUGEN, Inc.



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of EGF-R or PDGFR-beta kinase autophosphorylation activity. The assay was performed in 96-well...


J Med Chem 46: 1116-9 (2003)


Article DOI: 10.1021/jm0204183
BindingDB Entry DOI: 10.7270/Q2D50K5B
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4821
PNG
(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yli...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCc1ccncc1
Show InChI InChI=1S/C22H19FN4O2/c1-12-19(10-17-16-9-15(23)3-4-18(16)27-21(17)28)26-13(2)20(12)22(29)25-11-14-5-7-24-8-6-14/h3-10,26H,11H2,1-2H3,(H,25,29)(H,27,28)/b17-10-
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n/an/a 1n/an/an/an/an/an/a



SUGEN, Inc.



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of EGF-R or PDGFR-beta kinase autophosphorylation activity. The assay was performed in 96-well...


J Med Chem 46: 1116-9 (2003)


Article DOI: 10.1021/jm0204183
BindingDB Entry DOI: 10.7270/Q2D50K5B
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443903
PNG
(CHEMBL3091565)
Show SMILES Cc1ccccc1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H21F3N4O2/c1-16-5-3-4-6-22(16)32-24(34)19-7-11-20(12-8-19)31-25-30-15-17(2)23(33-25)18-9-13-21(14-10-18)35-26(27,28)29/h3-15H,1-2H3,(H,32,34)(H,30,31,33)
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n/an/a 1n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443896
PNG
(CHEMBL3091572)
Show SMILES CN(Cc1ccccc1)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(n3)-c3ccc(OC(F)(F)F)cc3)cc2)c1
Show InChI InChI=1S/C35H32F3N5O2/c1-23-9-10-26(22-43(3)21-25-7-5-4-6-8-25)19-31(23)41-33(44)28-11-15-29(16-12-28)40-34-39-20-24(2)32(42-34)27-13-17-30(18-14-27)45-35(36,37)38/h4-20H,21-22H2,1-3H3,(H,41,44)(H,39,40,42)
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n/an/a 1.10n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443902
PNG
(CHEMBL3091566)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccc(OC(F)(F)F)cc2)cc1)-c1cnn(C)c1
Show InChI InChI=1S/C30H25F3N6O2/c1-18-4-5-22(23-16-35-39(3)17-23)14-26(18)37-28(40)21-6-10-24(11-7-21)36-29-34-15-19(2)27(38-29)20-8-12-25(13-9-20)41-30(31,32)33/h4-17H,1-3H3,(H,37,40)(H,34,36,38)
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n/an/a 1.20n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human cytoplasmic JAK3 expressed in baculovirus using TK-substrate-biotin as substrate preincubated for 5 mins f...


Bioorg Med Chem 25: 75-83 (2017)


Article DOI: 10.1016/j.bmc.2016.10.011
BindingDB Entry DOI: 10.7270/Q21Z46CH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443920
PNG
(CHEMBL3091729)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2cccc(OC(F)(F)F)c2)cc1
Show InChI InChI=1S/C27H23F3N4O2/c1-16-6-4-7-17(2)23(16)33-25(35)19-10-12-21(13-11-19)32-26-31-15-18(3)24(34-26)20-8-5-9-22(14-20)36-27(28,29)30/h4-15H,1-3H3,(H,33,35)(H,31,32,34)
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Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443892
PNG
(CHEMBL3091549)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2nccc(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H21F3N4O2/c1-16-4-3-5-17(2)23(16)33-24(34)19-6-10-20(11-7-19)31-25-30-15-14-22(32-25)18-8-12-21(13-9-18)35-26(27,28)29/h3-15H,1-2H3,(H,33,34)(H,30,31,32)
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Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443894
PNG
(CHEMBL3091574)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C3CC3)c(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C29H25F3N4O2/c1-17-4-3-5-18(2)25(17)35-27(37)21-8-12-22(13-9-21)34-28-33-16-24(19-6-7-19)26(36-28)20-10-14-23(15-11-20)38-29(30,31)32/h3-5,8-16,19H,6-7H2,1-2H3,(H,35,37)(H,33,34,36)
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Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50399535
PNG
(CHEMBL2180602)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC\C2=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C24H29FN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-
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Nanjing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


Bioorg Med Chem Lett 23: 5630-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.037
BindingDB Entry DOI: 10.7270/Q23F4R30
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50399535
PNG
(CHEMBL2180602)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC\C2=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C24H29FN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-
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n/an/a 1.30n/an/an/an/an/an/a



Nanjing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FLT-3 (unknown origin)


Bioorg Med Chem Lett 23: 5630-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.037
BindingDB Entry DOI: 10.7270/Q23F4R30
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443921
PNG
(CHEMBL3091577)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C27H23F3N4O2/c1-16-5-4-6-17(2)23(16)33-25(35)20-7-11-21(12-8-20)32-26-31-15-18(3)24(34-26)19-9-13-22(14-10-19)36-27(28,29)30/h4-15H,1-3H3,(H,33,35)(H,31,32,34)
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n/an/a 1.30n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443913
PNG
(CHEMBL3091736)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H24N4O/c1-17-8-7-9-18(2)23(17)29-25(31)21-12-14-22(15-13-21)28-26-27-16-19(3)24(30-26)20-10-5-4-6-11-20/h4-16H,1-3H3,(H,29,31)(H,27,28,30)
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n/an/a 1.30n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443891
PNG
(CHEMBL3091550)
Show SMILES Cc1cc(nc(Nc2ccc(cc2)C(=O)Nc2c(C)cccc2C)n1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C27H23F3N4O2/c1-16-5-4-6-17(2)24(16)34-25(35)20-7-11-21(12-8-20)32-26-31-18(3)15-23(33-26)19-9-13-22(14-10-19)36-27(28,29)30/h4-15H,1-3H3,(H,34,35)(H,31,32,33)
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n/an/a 1.40n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443887
PNG
(CHEMBL3091554)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2cc(ccn2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C27H22F3N3O2/c1-17-4-3-5-18(2)25(17)33-26(34)20-6-10-22(11-7-20)32-24-16-21(14-15-31-24)19-8-12-23(13-9-19)35-27(28,29)30/h3-16H,1-2H3,(H,31,32)(H,33,34)
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n/an/a 1.60n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443890
PNG
(CHEMBL3091551)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(F)c(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C26H20F4N4O2/c1-15-4-3-5-16(2)22(15)33-24(35)18-6-10-19(11-7-18)32-25-31-14-21(27)23(34-25)17-8-12-20(13-9-17)36-26(28,29)30/h3-14H,1-2H3,(H,33,35)(H,31,32,34)
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n/an/a 1.60n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443893
PNG
(CHEMBL3091548)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C)c(C)c(n2)-c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C28H25F3N4O2/c1-16-6-5-7-17(2)24(16)34-26(36)21-8-12-22(13-9-21)33-27-32-19(4)18(3)25(35-27)20-10-14-23(15-11-20)37-28(29,30)31/h5-15H,1-4H3,(H,34,36)(H,32,33,35)
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Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM85431
PNG
(NEP inhibitor, 6k)
Show SMILES OC(=O)c1cc(NC(=O)C(CS)Cc2ccccc2)cs1
Show InChI InChI=1S/C15H15NO3S2/c17-14(16-12-7-13(15(18)19)21-9-12)11(8-20)6-10-4-2-1-3-5-10/h1-5,7,9,11,20H,6,8H2,(H,16,17)(H,18,19)
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n/an/a 2n/an/an/an/an/a25



R&D, Zambon Group Spa



Assay Description
Enzyme inhibition assay using neutrol endopeptiase EC 3.4.24.11 (NEP).


J Enzym Inhib 12: 155-60 (1997)


BindingDB Entry DOI: 10.7270/Q2FQ9V4F
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM85433
PNG
(NEP inhibitor, 6m)
Show SMILES OC(=O)c1cc(NC(=O)C(CS)Cc2ccccc2)c[nH]1
Show InChI InChI=1S/C15H16N2O3S/c18-14(17-12-7-13(15(19)20)16-8-12)11(9-21)6-10-4-2-1-3-5-10/h1-5,7-8,11,16,21H,6,9H2,(H,17,18)(H,19,20)
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n/an/a 2n/an/an/an/an/a25



R&D, Zambon Group Spa



Assay Description
Enzyme inhibition assay using neutrol endopeptiase EC 3.4.24.11 (NEP).


J Enzym Inhib 12: 155-60 (1997)


BindingDB Entry DOI: 10.7270/Q2FQ9V4F
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM85434
PNG
(NEP inhibitor, 6n)
Show SMILES OC(=O)c1cc(NC(=O)C(CS)Cc2ccc(Cl)cc2)c[nH]1
Show InChI InChI=1S/C15H15ClN2O3S/c16-11-3-1-9(2-4-11)5-10(8-22)14(19)18-12-6-13(15(20)21)17-7-12/h1-4,6-7,10,17,22H,5,8H2,(H,18,19)(H,20,21)
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n/an/a 2n/an/an/an/an/a25



R&D, Zambon Group Spa



Assay Description
Enzyme inhibition assay using neutrol endopeptiase EC 3.4.24.11 (NEP).


J Enzym Inhib 12: 155-60 (1997)


BindingDB Entry DOI: 10.7270/Q2FQ9V4F
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 2n/an/an/an/an/an/a



SUGEN, Inc.



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of EGF-R or PDGFR-beta kinase autophosphorylation activity. The assay was performed in 96-well...


J Med Chem 46: 1116-9 (2003)


Article DOI: 10.1021/jm0204183
BindingDB Entry DOI: 10.7270/Q2D50K5B
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4820
PNG
(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yli...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C22H25FN4O3/c1-13-19(12-17-16-11-15(23)3-4-18(16)26-21(17)28)25-14(2)20(13)22(29)24-5-6-27-7-9-30-10-8-27/h3-4,11-12,25H,5-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 2n/an/an/an/an/an/a



SUGEN, Inc.



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of EGF-R or PDGFR-beta kinase autophosphorylation activity. The assay was performed in 96-well...


J Med Chem 46: 1116-9 (2003)


Article DOI: 10.1021/jm0204183
BindingDB Entry DOI: 10.7270/Q2D50K5B
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443897
PNG
(CHEMBL3091571)
Show SMILES Cc1cnc(Nc2ccc(cc2)C(=O)NC2CCCCC2)nc1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C25H25F3N4O2/c1-16-15-29-24(32-22(16)17-9-13-21(14-10-17)34-25(26,27)28)31-20-11-7-18(8-12-20)23(33)30-19-5-3-2-4-6-19/h7-15,19H,2-6H2,1H3,(H,30,33)(H,29,31,32)
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n/an/a 2.20n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443915
PNG
(CHEMBL3091734)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H23FN4O/c1-16-5-4-6-17(2)23(16)30-25(32)20-9-13-22(14-10-20)29-26-28-15-18(3)24(31-26)19-7-11-21(27)12-8-19/h4-15H,1-3H3,(H,30,32)(H,28,29,31)
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Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443900
PNG
(CHEMBL3091568)
Show SMILES CN1CCN(Cc2cccc(NC(=O)c3ccc(Nc4ncc(C)c(n4)-c4ccc(OC(F)(F)F)cc4)cc3)c2)CC1
Show InChI InChI=1S/C31H31F3N6O2/c1-21-19-35-30(38-28(21)23-8-12-27(13-9-23)42-31(32,33)34)37-25-10-6-24(7-11-25)29(41)36-26-5-3-4-22(18-26)20-40-16-14-39(2)15-17-40/h3-13,18-19H,14-17,20H2,1-2H3,(H,36,41)(H,35,37,38)
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n/an/a 2.30n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443905
PNG
(CHEMBL3091563)
Show SMILES CN(c1ccc(cc1)C(=O)Nc1c(C)cccc1C)c1ncc(C)c(n1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H25F3N4O2/c1-17-6-5-7-18(2)24(17)33-26(36)21-8-12-22(13-9-21)35(4)27-32-16-19(3)25(34-27)20-10-14-23(15-11-20)37-28(29,30)31/h5-16H,1-4H3,(H,33,36)
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n/an/a 2.70n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50443917
PNG
(CHEMBL3091732)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C)c(n2)-c2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C27H23N5O/c1-17-5-4-6-18(2)24(17)31-26(33)22-11-13-23(14-12-22)30-27-29-16-19(3)25(32-27)21-9-7-20(15-28)8-10-21/h4-14,16H,1-3H3,(H,31,33)(H,29,30,32)
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n/an/a 2.80n/an/an/an/an/an/a



Jiangsu Simcere Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay


Bioorg Med Chem Lett 23: 6777-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.022
BindingDB Entry DOI: 10.7270/Q2R49S7W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK2 expressed in baculovirus using TK-substrate-biotin as substrate preincubated for 5 mins followed by s...


Bioorg Med Chem 25: 75-83 (2017)


Article DOI: 10.1016/j.bmc.2016.10.011
BindingDB Entry DOI: 10.7270/Q21Z46CH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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