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Compile Data Set for Download or QSAR

Found 13 hits from BC Cancer Agency   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50334346
PNG
(4-(3-(2-cyanophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2C#N)cc1
Show InChI InChI=1S/C14H12N4O3S/c15-9-10-3-1-2-4-13(10)18-14(19)17-11-5-7-12(8-6-11)22(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)
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0.300n/an/an/an/an/an/an/an/a



BC Cancer Agency



Assay Description
The inhibition constants (Ki) of FEC to four human CA isoenzymes I, II, IX and XII were determined by CA catalyzed CO2 hydration assays following pre...


J Enzyme Inhib Med Chem 29: 249-55 (2014)


Article DOI: 10.3109/14756366.2013.773994
BindingDB Entry DOI: 10.7270/Q2VM4B6X
More data for this
Ligand-Target Pair
GRPR


(HUMAN)
BDBM50066009
PNG
(CHEMBL3401466)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(CC1)NC(=O)Cn1cc(C[N+](C)(C)C[B-](F)(F)F)nn1)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C70H104BF3N20O13/c1-40(2)25-52(57(95)30-59(97)83-53(64(76)101)26-41(3)4)87-69(106)56(29-47-32-77-39-80-47)84-60(98)33-79-70(107)63(42(5)6)89-65(102)43(7)81-67(104)55(28-45-31-78-50-18-14-13-17-49(45)50)88-66(103)51(19-20-58(75)96)86-68(105)54(27-44-15-11-10-12-16-44)85-61(99)35-92-23-21-46(22-24-92)82-62(100)36-93-34-48(90-91-93)37-94(8,9)38-71(72,73)74/h10-18,31-32,34,39-43,46,51-57,63,78,95H,19-30,33,35-38H2,1-9H3,(H2,75,96)(H2,76,101)(H,77,80)(H,79,107)(H,81,104)(H,82,100)(H,83,97)(H,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,103)(H,89,102)/t43-,51-,52-,53-,54+,55-,56-,57-,63-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BC Cancer Agency

Curated by ChEMBL


Assay Description
Displacement of [125I-Tyr4]bombesin from GRPR (unknown origin) expressed in human PC3 cells after 45 mins by gamma counting analysis


Bioorg Med Chem 23: 1500-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.009
BindingDB Entry DOI: 10.7270/Q27H1M8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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0.900n/an/an/an/an/an/an/an/a



BC Cancer Agency



Assay Description
The inhibition constants (Ki) of FEC to four human CA isoenzymes I, II, IX and XII were determined by CA catalyzed CO2 hydration assays following pre...


J Enzyme Inhib Med Chem 29: 249-55 (2014)


Article DOI: 10.3109/14756366.2013.773994
BindingDB Entry DOI: 10.7270/Q2VM4B6X
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50334360
PNG
(4-(3-(4-acetylphenyl)ureido)benzenesulfonamide | 4...)
Show SMILES CC(=O)c1ccc(NC(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C15H15N3O4S/c1-10(19)11-2-4-12(5-3-11)17-15(20)18-13-6-8-14(9-7-13)23(16,21)22/h2-9H,1H3,(H2,16,21,22)(H2,17,18,20)
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5.40n/an/an/an/an/an/an/an/a



BC Cancer Agency



Assay Description
The inhibition constants (Ki) of FEC to four human CA isoenzymes I, II, IX and XII were determined by CA catalyzed CO2 hydration assays following pre...


J Enzyme Inhib Med Chem 29: 249-55 (2014)


Article DOI: 10.3109/14756366.2013.773994
BindingDB Entry DOI: 10.7270/Q2VM4B6X
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM246610
PNG
(CA IX inhibitor, (B)2)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)C[N+]23CC(=O)O[Re-]2(C=O)(C=O)(C=O)[n+]2ccccc2C3)cc1
Show InChI InChI=1S/C18H22N4O5S.3CHO.Re/c19-28(26,27)16-6-4-14(5-7-16)8-10-21-17(23)12-22(13-18(24)25)11-15-3-1-2-9-20-15;3*1-2;/h1-7,9H,8,10-13H2,(H,21,23)(H,24,25)(H2,19,26,27);3*1H;/q;;;;+2/p-1
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58n/an/an/an/an/an/an/an/a



BC Cancer Agency



Assay Description
The inhibition constants (Ki) of FEC to four human CA isoenzymes I, II, IX and XII were determined by CA catalyzed CO2 hydration assays following pre...


J Enzyme Inhib Med Chem 29: 249-55 (2014)


Article DOI: 10.3109/14756366.2013.773994
BindingDB Entry DOI: 10.7270/Q2VM4B6X
More data for this
Ligand-Target Pair
GRPR


(HUMAN)
BDBM50066009
PNG
(CHEMBL3401466)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(CC1)NC(=O)Cn1cc(C[N+](C)(C)C[B-](F)(F)F)nn1)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C70H104BF3N20O13/c1-40(2)25-52(57(95)30-59(97)83-53(64(76)101)26-41(3)4)87-69(106)56(29-47-32-77-39-80-47)84-60(98)33-79-70(107)63(42(5)6)89-65(102)43(7)81-67(104)55(28-45-31-78-50-18-14-13-17-49(45)50)88-66(103)51(19-20-58(75)96)86-68(105)54(27-44-15-11-10-12-16-44)85-61(99)35-92-23-21-46(22-24-92)82-62(100)36-93-34-48(90-91-93)37-94(8,9)38-71(72,73)74/h10-18,31-32,34,39-43,46,51-57,63,78,95H,19-30,33,35-38H2,1-9H3,(H2,75,96)(H2,76,101)(H,77,80)(H,79,107)(H,81,104)(H,82,100)(H,83,97)(H,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,103)(H,89,102)/t43-,51-,52-,53-,54+,55-,56-,57-,63-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



BC Cancer Agency

Curated by ChEMBL


Assay Description
Displacement of [125I-Tyr4]bombesin from GRPR (unknown origin) expressed in human PC3 cells after 45 mins by gamma counting analysis


Bioorg Med Chem 23: 1500-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.009
BindingDB Entry DOI: 10.7270/Q27H1M8C
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-III


(Human)
BDBM65493
PNG
(eIF4A3 inhibitor, 2)
Show SMILES Clc1ccc(cc1)[C@H]1CN(CCN1C(=O)c1ccc(Br)cc1)C(=O)c1cnn2cc(Br)ccc12
Show InChI InChI=1S/C25H19Br2ClN4O2/c26-18-5-1-17(2-6-18)24(33)31-12-11-30(15-23(31)16-3-8-20(28)9-4-16)25(34)21-13-29-32-14-19(27)7-10-22(21)32/h1-10,13-14,23H,11-12,15H2/t23-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-III


(Human)
BDBM65492
PNG
(eIF4A3 inhibitor, 1)
Show SMILES Clc1ccc(cc1)C1CN(CCN1C(=O)c1ccc(Cl)cc1)C(=O)c1cnc(o1)-c1ccccc1
Show InChI InChI=1S/C27H21Cl2N3O3/c28-21-10-6-18(7-11-21)23-17-31(14-15-32(23)26(33)20-8-12-22(29)13-9-20)27(34)24-16-30-25(35-24)19-4-2-1-3-5-19/h1-13,16,23H,14-15,17H2
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n/an/a 2.20E+3n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-III


(Human)
BDBM65494
PNG
(eIF4A3 inhibitor, 3)
Show SMILES Clc1ccc(cc1)[C@@H]1CN(CCN1C(=O)c1ccc(Br)cc1)C(=O)c1cnn2cc(Br)ccc12
Show InChI InChI=1S/C25H19Br2ClN4O2/c26-18-5-1-17(2-6-18)24(33)31-12-11-30(15-23(31)16-3-8-20(28)9-4-16)25(34)21-13-29-32-14-19(27)7-10-22(21)32/h1-10,13-14,23H,11-12,15H2/t23-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase DHX29


(Human)
BDBM65493
PNG
(eIF4A3 inhibitor, 2)
Show SMILES Clc1ccc(cc1)[C@H]1CN(CCN1C(=O)c1ccc(Br)cc1)C(=O)c1cnn2cc(Br)ccc12
Show InChI InChI=1S/C25H19Br2ClN4O2/c26-18-5-1-17(2-6-18)24(33)31-12-11-30(15-23(31)16-3-8-20(28)9-4-16)25(34)21-13-29-32-14-19(27)7-10-22(21)32/h1-10,13-14,23H,11-12,15H2/t23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair
U5 small nuclear ribonucleoprotein 200 kDa helicase


(Human)
BDBM65493
PNG
(eIF4A3 inhibitor, 2)
Show SMILES Clc1ccc(cc1)[C@H]1CN(CCN1C(=O)c1ccc(Br)cc1)C(=O)c1cnn2cc(Br)ccc12
Show InChI InChI=1S/C25H19Br2ClN4O2/c26-18-5-1-17(2-6-18)24(33)31-12-11-30(15-23(31)16-3-8-20(28)9-4-16)25(34)21-13-29-32-14-19(27)7-10-22(21)32/h1-10,13-14,23H,11-12,15H2/t23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-I


(Homo sapiens)
BDBM65493
PNG
(eIF4A3 inhibitor, 2)
Show SMILES Clc1ccc(cc1)[C@H]1CN(CCN1C(=O)c1ccc(Br)cc1)C(=O)c1cnn2cc(Br)ccc12
Show InChI InChI=1S/C25H19Br2ClN4O2/c26-18-5-1-17(2-6-18)24(33)31-12-11-30(15-23(31)16-3-8-20(28)9-4-16)25(34)21-13-29-32-14-19(27)7-10-22(21)32/h1-10,13-14,23H,11-12,15H2/t23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-II


(Human)
BDBM65493
PNG
(eIF4A3 inhibitor, 2)
Show SMILES Clc1ccc(cc1)[C@H]1CN(CCN1C(=O)c1ccc(Br)cc1)C(=O)c1cnn2cc(Br)ccc12
Show InChI InChI=1S/C25H19Br2ClN4O2/c26-18-5-1-17(2-6-18)24(33)31-12-11-30(15-23(31)16-3-8-20(28)9-4-16)25(34)21-13-29-32-14-19(27)7-10-22(21)32/h1-10,13-14,23H,11-12,15H2/t23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



BC Cancer Agency



Assay Description
Inhibitory activity was assessed under the following conditions: 350 uM ATP/1.5 ug mL−1 RNA indicated by black; 35 uM ATP/1.5 ug mL−1 RNA...


ACS Chem Biol 12: 1760-1768 (2017)


Article DOI: 10.1021/acschembio.7b00041
BindingDB Entry DOI: 10.7270/Q2T151TG
More data for this
Ligand-Target Pair