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Compile Data Set for Download or QSAR

Found 2636 hits with Last Name = 'burke' and Initial = 'r'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
α-galactosidase


(Coffea arabica (Coffee beans))
BDBM50163440
PNG
((2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
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13n/an/an/an/an/an/an/an/a



Technische Universit£t Graz

Curated by ChEMBL


Assay Description
Inhibition of alpha-galactosidase green coffee beans


Bioorg Med Chem Lett 20: 4077-9 (2010)

More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM83449
PNG
(1-(1-phenylcyclohexyl)piperidine;hydrochloride | M...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
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91n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50071330
PNG
(CHEMBL2369450 | c(S-CH2-Ac-Asp-Ala-Asp-Glu-FOMT-Le...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(OC(F)(C(O)=O)C(O)=O)cc2)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)CSCC(NC1=O)C(N)=O
Show InChI InChI=1S/C39H51FN8O19S/c1-16(2)10-21-34(60)48-25(30(41)56)14-68-15-26(49)43-23(12-28(52)53)33(59)42-17(3)31(57)45-24(13-29(54)55)36(62)44-20(8-9-27(50)51)32(58)47-22(35(61)46-21)11-18-4-6-19(7-5-18)67-39(40,37(63)64)38(65)66/h4-7,16-17,20-25H,8-15H2,1-3H3,(H2,41,56)(H,42,59)(H,43,49)(H,44,62)(H,45,57)(H,46,61)(H,47,58)(H,48,60)(H,50,51)(H,52,53)(H,54,55)(H,63,64)(H,65,66)/t17-,20-,21+,22+,23+,24+,25?/m1/s1
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170n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity against protein-tyrosine phosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103243
PNG
(4-{2-[2-(2-Acetylamino-3-carboxy-propionylamino)-p...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(C)=O)C(N)=O
Show InChI InChI=1S/C34H48F2N7O16P/c1-15(2)11-21(28(37)51)41-32(55)22(12-18-5-7-19(8-6-18)34(35,36)60(57,58)59)43-30(53)20(9-10-25(45)46)40-33(56)24(14-27(49)50)42-29(52)16(3)38-31(54)23(13-26(47)48)39-17(4)44/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,37,51)(H,38,54)(H,39,44)(H,40,56)(H,41,55)(H,42,52)(H,43,53)(H,45,46)(H,47,48)(H,49,50)(H2,57,58,59)/t16?,20?,21?,22-,23?,24?/m0/s1
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200n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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230n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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240n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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280n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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430n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM83449
PNG
(1-(1-phenylcyclohexyl)piperidine;hydrochloride | M...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
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530n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma site of Phencyclidine receptor by displacement of [3H]-(+)-SKF- 10,047


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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540n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM50405724
PNG
(CHEMBL1169565)
Show SMILES C1C2CC(CC12)[C@H](N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C18H25N/c1-3-7-14(8-4-1)18(19-9-5-2-6-10-19)17-12-15-11-16(15)13-17/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15?,16?,17?,18-/m1/s1
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630n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP


Citation and Details
More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM50405723
PNG
(CHEMBL1169564)
Show SMILES C1C2CC(CC12)[C@@H](N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C18H25N/c1-3-7-14(8-4-1)18(19-9-5-2-6-10-19)17-12-15-11-16(15)13-17/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15?,16?,17?,18-/m0/s1
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680n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP


Citation and Details
More data for this
Ligand-Target Pair
α-galactosidase


(Coffea arabica (Coffee beans))
BDBM50321618
PNG
(CHEMBL1172470 | N-(N'-Biotinylaminoethyl)-aminocar...)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC12
Show InChI InChI=1S/C24H43N5O7S/c30-13-16-22(34)23(35)17(31)12-29(16)11-5-1-2-7-19(32)25-9-10-26-20(33)8-4-3-6-18-21-15(14-37-18)27-24(36)28-21/h15-18,21-23,30-31,34-35H,1-14H2,(H,25,32)(H,26,33)(H2,27,28,36)/t15?,16-,17+,18?,21?,22+,23-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Technische Universit£t Graz

Curated by ChEMBL


Assay Description
Inhibition of alpha-galactosidase green coffee beans


Bioorg Med Chem Lett 20: 4077-9 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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1.42E+3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Tumor susceptibility gene 101 protein


(Homo sapiens)
BDBM50362892
PNG
(CHEMBL1946564)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(C)=O)O\N=C\c1ccc-2c(Cc3ccccc-23)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C58H75N11O18/c1-30(56(84)68-24-8-13-44(68)58(86)67-23-7-12-43(67)53(81)63-40(17-20-47(74)75)51(79)62-39(50(59)78)16-19-46(72)73)61-55(83)49(31(2)70)65-54(82)45-27-36(87-60-28-33-14-15-38-35(25-33)26-34-9-4-5-10-37(34)38)29-69(45)57(85)41(18-21-48(76)77)64-52(80)42-11-6-22-66(42)32(3)71/h4-5,9-10,14-15,25,28,30-31,36,39-45,49,70H,6-8,11-13,16-24,26-27,29H2,1-3H3,(H2,59,78)(H,61,83)(H,62,79)(H,63,81)(H,64,80)(H,65,82)(H,72,73)(H,74,75)(H,76,77)/b60-28+/t30-,31+,36+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carb...


ACS Med Chem Lett 2: 337-341 (2011)

More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM50405723
PNG
(CHEMBL1169564)
Show SMILES C1C2CC(CC12)[C@@H](N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C18H25N/c1-3-7-14(8-4-1)18(19-9-5-2-6-10-19)17-12-15-11-16(15)13-17/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15?,16?,17?,18-/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma site of Phencyclidine receptor by displacement of [3H]-(+)-SKF- 10,047


Citation and Details
More data for this
Ligand-Target Pair
Tumor susceptibility gene 101 protein


(Homo sapiens)
BDBM50362891
PNG
(CHEMBL1946260)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(C)=O)O\N=C\c1ccc(OC(=O)c2ccc3OCOc3c2)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C59H75N11O22/c1-30(56(85)69-24-6-9-42(69)58(87)68-23-5-8-41(68)53(82)64-38(16-20-47(75)76)51(80)63-37(50(60)79)15-19-46(73)74)62-55(84)49(31(2)71)66-54(83)43-26-36(28-70(43)57(86)39(17-21-48(77)78)65-52(81)40-7-4-22-67(40)32(3)72)92-61-27-33-10-13-35(14-11-33)91-59(88)34-12-18-44-45(25-34)90-29-89-44/h10-14,18,25,27,30-31,36-43,49,71H,4-9,15-17,19-24,26,28-29H2,1-3H3,(H2,60,79)(H,62,84)(H,63,80)(H,64,82)(H,65,81)(H,66,83)(H,73,74)(H,75,76)(H,77,78)/b61-27+/t30-,31+,36+,37-,38-,39-,40-,41-,42-,43-,49-/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carb...


ACS Med Chem Lett 2: 337-341 (2011)

More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM50405724
PNG
(CHEMBL1169565)
Show SMILES C1C2CC(CC12)[C@H](N1CCCCC1)c1ccccc1
Show InChI InChI=1S/C18H25N/c1-3-7-14(8-4-1)18(19-9-5-2-6-10-19)17-12-15-11-16(15)13-17/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15?,16?,17?,18-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma site of Phencyclidine receptor by displacement of [3H]-(+)-SKF- 10,047


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103235
PNG
(5-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(C)=O)C(N)=O
Show InChI InChI=1S/C36H49N7O18/c1-15(2)9-21(30(37)53)41-34(57)22(11-18-5-7-25(61-14-29(51)52)19(10-18)36(59)60)43-32(55)20(6-8-26(45)46)40-35(58)24(13-28(49)50)42-31(54)16(3)38-33(56)23(12-27(47)48)39-17(4)44/h5,7,10,15-16,20-24H,6,8-9,11-14H2,1-4H3,(H2,37,53)(H,38,56)(H,39,44)(H,40,58)(H,41,57)(H,42,54)(H,43,55)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/t16?,20?,21?,22-,23?,24?/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Tumor susceptibility gene 101 protein


(Homo sapiens)
BDBM50362890
PNG
(CHEMBL1946259)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(C)=O)O\N=C\c1ccc(o1)-c1nc2ccccc2s1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C56H72N12O19S/c1-28(54(83)67-24-8-12-39(67)56(85)66-23-7-11-38(66)50(80)61-35(16-20-44(73)74)48(78)60-34(47(57)77)15-19-43(71)72)59-52(82)46(29(2)69)64-51(81)40-25-32(87-58-26-31-14-18-41(86-31)53-63-33-9-4-5-13-42(33)88-53)27-68(40)55(84)36(17-21-45(75)76)62-49(79)37-10-6-22-65(37)30(3)70/h4-5,9,13-14,18,26,28-29,32,34-40,46,69H,6-8,10-12,15-17,19-25,27H2,1-3H3,(H2,57,77)(H,59,82)(H,60,78)(H,61,80)(H,62,79)(H,64,81)(H,71,72)(H,73,74)(H,75,76)/b58-26+/t28-,29+,32+,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carb...


ACS Med Chem Lett 2: 337-341 (2011)

More data for this
Ligand-Target Pair
Tumor susceptibility gene 101 protein


(Homo sapiens)
BDBM50362889
PNG
(CHEMBL1946129)
Show SMILES COc1ccc(\C=N\O[C@@H]2C[C@H](N(C2)C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O)cc1OC
Show InChI InChI=1S/C53H75N11O20/c1-27(51(79)63-22-8-11-37(63)53(81)62-21-7-10-36(62)48(76)58-33(14-18-42(69)70)46(74)57-32(45(54)73)13-17-41(67)68)56-50(78)44(28(2)65)60-49(77)38-24-31(84-55-25-30-12-16-39(82-4)40(23-30)83-5)26-64(38)52(80)34(15-19-43(71)72)59-47(75)35-9-6-20-61(35)29(3)66/h12,16,23,25,27-28,31-38,44,65H,6-11,13-15,17-22,24,26H2,1-5H3,(H2,54,73)(H,56,78)(H,57,74)(H,58,76)(H,59,75)(H,60,77)(H,67,68)(H,69,70)(H,71,72)/b55-25+/t27-,28+,31+,32-,33-,34-,35-,36-,37-,38-,44-/m0/s1
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8.70E+3n/an/an/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carb...


ACS Med Chem Lett 2: 337-341 (2011)

More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103240
PNG
(4-Carbamoyl-4-{[6-(difluoro-phosphono-methyl)-naph...)
Show SMILES NC(=O)[C@@H](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50050961
PNG
(2-{4-[(S)-2-((S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(N)=O
Show InChI InChI=1S/C36H49N7O18/c1-15(2)11-21(29(37)51)41-33(55)22(12-18-5-7-19(8-6-18)61-28(35(57)58)36(59)60)43-31(53)20(9-10-25(45)46)40-34(56)24(14-27(49)50)42-30(52)16(3)38-32(54)23(13-26(47)48)39-17(4)44/h5-8,15-16,20-24,28H,9-14H2,1-4H3,(H2,37,51)(H,38,54)(H,39,44)(H,40,56)(H,41,55)(H,42,52)(H,43,53)(H,45,46)(H,47,48)(H,49,50)(H,57,58)(H,59,60)/t16-,20-,21-,22-,23-,24-/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity against protein-tyrosine phosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50132237
PNG
(CHEMBL320852 | [Difluoro-(6-methanesulfonylaminoca...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C13H12F2NO6PS/c1-24(21,22)16-12(17)10-3-2-9-7-11(5-4-8(9)6-10)13(14,15)23(18,19)20/h2-7H,1H3,(H,16,17)(H2,18,19,20)
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1.70E+4n/an/an/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards recombinant human Protein-tyrosine phosphatase 1B was determined


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103227
PNG
(6-(Difluoro-phosphono-methyl)-naphthalene-2-carbox...)
Show SMILES OC(=O)c1ccc2cc(ccc2c1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
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2.20E+4n/an/an/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards recombinant human Protein-tyrosine phosphatase 1B was determined


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103227
PNG
(6-(Difluoro-phosphono-methyl)-naphthalene-2-carbox...)
Show SMILES OC(=O)c1ccc2cc(ccc2c1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
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2.20E+4n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50131098
PNG
(2-(4-{2-((S)-1-(S)-Carbamoyl-3-methyl-butylcarbamo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H42N4O12/c1-20(2)17-29(33(39)45)40-35(47)30(18-21-11-13-22(14-12-21)54-32(36(48)49)37(50)51)41-34(46)28(15-16-31(43)44)42-38(52)53-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,20,27-30,32H,15-19H2,1-2H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,52)(H,43,44)(H,48,49)(H,50,51)/t28-,29-,30-/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory potency against human Protein-tyrosine phosphatase 1B expressed in E. coli BL21 (DE3) cells


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50075312
PNG
((Difluoro-naphthalen-2-yl-methyl)-phosphonic acid ...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc2ccccc2c1
Show InChI InChI=1S/C11H9F2O3P/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,14,15,16)
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1.79E+5n/an/an/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards recombinant human Protein-tyrosine phosphatase 1B was determined


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103238
PNG
(3-Carboxymethoxy-naphthalene-2,7-dicarboxylic acid...)
Show SMILES OC(=O)COc1cc2ccc(cc2cc1C(O)=O)C(O)=O
Show InChI InChI=1S/C14H10O7/c15-12(16)6-21-11-5-7-1-2-8(13(17)18)3-9(7)4-10(11)14(19)20/h1-5H,6H2,(H,15,16)(H,17,18)(H,19,20)
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2.50E+5n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103234
PNG
(2-Carboxymethoxy-naphthalene-1,6-dicarboxylic acid...)
Show SMILES OC(=O)COc1ccc2cc(ccc2c1C(O)=O)C(O)=O
Show InChI InChI=1S/C14H10O7/c15-11(16)6-21-10-4-2-7-5-8(13(17)18)1-3-9(7)12(10)14(19)20/h1-5H,6H2,(H,15,16)(H,17,18)(H,19,20)
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9.00E+5n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103231
PNG
(CHEMBL98615 | Naphthalene-2,7-dicarboxylic acid)
Show SMILES OC(=O)c1ccc2ccc(cc2c1)C(O)=O
Show InChI InChI=1S/C12H8O4/c13-11(14)8-3-1-7-2-4-9(12(15)16)6-10(7)5-8/h1-6H,(H,13,14)(H,15,16)
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>3.20E+6n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50103242
PNG
(CHEMBL316894 | Naphthalene trisulfonate (NTS) | na...)
Show SMILES [O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3
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>4.00E+6n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189412
PNG
(CHEMBL3827983)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc(cc3)-c3cnn(C)c3)c2n1
Show InChI InChI=1S/C20H17N5O/c1-21-20(26)18-8-7-15-9-22-11-17(19(15)24-18)14-5-3-13(4-6-14)16-10-23-25(2)12-16/h3-12H,1-2H3,(H,21,26)
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n/an/a 0.200n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50194718
PNG
(CHEMBL3899411)
Show SMILES Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(cc(C(O)=N)c2[nH]c3cc(ccc3c12)C(C)(C)O)C#N
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n/an/a 0.270n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged BTK expressed in baculovirus using fluoresceinated peptide incubated for 60 mins by fluorescen...


J Med Chem 59: 9173-9200 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50194722
PNG
(CHEMBL3896019)
Show SMILES Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(F)cc(C(O)=N)c2[nH]c3cc(ccc3c12)C(C)(C)O
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n/an/a 0.450n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged BTK expressed in baculovirus using fluoresceinated peptide incubated for 60 mins by fluorescen...


J Med Chem 59: 9173-9200 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50194720
PNG
(CHEMBL3900554)
Show SMILES Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(F)cc(C(O)=N)c2[nH]c3C[C@H](CCc3c12)C(C)(C)O
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged BTK expressed in baculovirus using fluoresceinated peptide incubated for 60 mins by fluorescen...


J Med Chem 59: 9173-9200 (2016)

More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189417
PNG
(CHEMBL3828116)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)C(N)=O
Show InChI InChI=1S/C19H15N5O/c1-24-11-15(9-22-24)12-2-4-13(5-3-12)16-10-21-8-14-6-7-17(19(20)25)23-18(14)16/h2-11H,1H3,(H2,20,25)
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n/an/a 0.5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189435
PNG
(CHEMBL3828003)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc(cc3)-c3cnn(C)c3)c2c1
Show InChI InChI=1S/C21H18N4O/c1-22-21(26)16-7-8-17-10-23-12-20(19(17)9-16)15-5-3-14(4-6-15)18-11-24-25(2)13-18/h3-13H,1-2H3,(H,22,26)
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n/an/a 0.600n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50194717
PNG
(CHEMBL3931086)
Show SMILES Cc1cc(C(O)=N)c2[nH]c3cc(ccc3c2c1-c1cccc(c1C)-n1c(=O)n(C)c2c(F)cccc2c1=O)C(C)(C)O
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n/an/a 0.650n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged BTK expressed in baculovirus using fluoresceinated peptide incubated for 60 mins by fluorescen...


J Med Chem 59: 9173-9200 (2016)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189434
PNG
(CHEMBL3828221)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)-c1nccn1C
Show InChI InChI=1S/C22H18N6/c1-27-10-9-24-22(27)20-8-7-17-11-23-13-19(21(17)26-20)16-5-3-15(4-6-16)18-12-25-28(2)14-18/h3-14H,1-2H3
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n/an/a 0.710n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189415
PNG
(CHEMBL3828637)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc4N(C)S(=O)(=O)Cc4c3)c2n1
Show InChI InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
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n/an/a 0.900n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM230081
PNG
(US9334290, 1 | US9334290, 2)
Show SMILES Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O
Show InChI InChI=1S/C32H26ClFN4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-22(34)28(19)37(4)31(38)41)25-21(33)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-14,36,42H,1-4H3,(H2,35,39)
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged BTK expressed in baculovirus using fluoresceinated peptide incubated for 60 mins by fluorescen...


J Med Chem 59: 9173-9200 (2016)

More data for this
Ligand-Target Pair
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