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Compile Data Set for Download or QSAR

Found 582 hits with Last Name = 'kargbo' and Initial = 'rb'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517061
PNG
(CHEMBL4467131)
Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)c(c1)-c1ccncc1
Show InChI InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-5-3-4-16(12-17)25(2,28)29)23(35)33(32-14)18-6-7-20(36-24(26)27)19(13-18)15-8-10-30-11-9-15/h3-13,21,24H,1-2H3,(H,31,34)
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n/an/a 0.00280n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...


ACS Med Chem Lett 10: 1100-1101 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00295
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502489
PNG
(CHEMBL4583704)
Show SMILES COc1cc(ccc1O[C@@H](C)COc1cccc(c1)-n1ccnc1C)C#N
Show InChI InChI=1S/C21H21N3O3/c1-15(27-20-8-7-17(13-22)11-21(20)25-3)14-26-19-6-4-5-18(12-19)24-10-9-23-16(24)2/h4-12,15H,14H2,1-3H3/t15-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502494
PNG
(CHEMBL4446351)
Show SMILES Clc1cc(ccc1OCCOc1cccc(c1)-n1ccnc1C1CC1)C#N
Show InChI InChI=1S/C21H18ClN3O2/c22-19-12-15(14-23)4-7-20(19)27-11-10-26-18-3-1-2-17(13-18)25-9-8-24-21(25)16-5-6-16/h1-4,7-9,12-13,16H,5-6,10-11H2
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Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502488
PNG
(CHEMBL4449942)
Show SMILES N#Cc1ccc(OCCOc2cccc(c2)-n2ccnc2C2CC2)cc1
Show InChI InChI=1S/C21H19N3O2/c22-15-16-4-8-19(9-5-16)25-12-13-26-20-3-1-2-18(14-20)24-11-10-23-21(24)17-6-7-17/h1-5,8-11,14,17H,6-7,12-13H2
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n/an/a 0.160n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502492
PNG
(CHEMBL4446048)
Show SMILES COc1cc(ccc1OCCOc1cccc(c1)-n1ccnc1C)C#N
Show InChI InChI=1S/C20H19N3O3/c1-15-22-8-9-23(15)17-4-3-5-18(13-17)25-10-11-26-19-7-6-16(14-21)12-20(19)24-2/h3-9,12-13H,10-11H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502486
PNG
(CHEMBL4468997)
Show SMILES Cc1nccn1-c1cccc(OCCOc2ccc(cc2Cl)C#N)c1
Show InChI InChI=1S/C19H16ClN3O2/c1-14-22-7-8-23(14)16-3-2-4-17(12-16)24-9-10-25-19-6-5-15(13-21)11-18(19)20/h2-8,11-12H,9-10H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520569
PNG
(CHEMBL4456119)
Show SMILES COc1cc(cc2CN(C3CCC(=O)NC3=O)C(=O)c12)N1CCN(CCC2(O)CC(C2)Oc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)CC1
Show InChI InChI=1S/C46H50N4O7/c1-56-40-25-33(23-32-28-50(45(54)43(32)40)39-15-16-41(52)47-44(39)53)49-21-19-48(20-22-49)18-17-46(55)26-36(27-46)57-35-11-7-30(8-12-35)42-37(29-5-3-2-4-6-29)13-9-31-24-34(51)10-14-38(31)42/h2-8,10-12,14,23-25,36-37,39,42,51,55H,9,13,15-22,26-28H2,1H3,(H,47,52,53)/t36?,37-,39?,42+,46?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517065
PNG
(CHEMBL4550594)
Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)c(c1)-c1cccnc1
Show InChI InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-7-3-6-16(11-17)25(2,28)29)23(35)33(32-14)18-8-9-20(36-24(26)27)19(12-18)15-5-4-10-30-13-15/h3-13,21,24H,1-2H3,(H,31,34)
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n/an/a 0.330n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...


ACS Med Chem Lett 10: 1100-1101 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00295
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520563
PNG
(CHEMBL4537710)
Show SMILES COc1cc(cc2CN([C@@H]3CCC(=O)NC3=O)C(=O)c12)N1CCN(CCCCCOc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)CC1
Show InChI InChI=1S/C45H50N4O6/c1-54-40-28-34(26-33-29-49(45(53)43(33)40)39-18-19-41(51)46-44(39)52)48-23-21-47(22-24-48)20-6-3-7-25-55-36-14-10-31(11-15-36)42-37(30-8-4-2-5-9-30)16-12-32-27-35(50)13-17-38(32)42/h2,4-5,8-11,13-15,17,26-28,37,39,42,50H,3,6-7,12,16,18-25,29H2,1H3,(H,46,51,52)/t37-,39-,42+/m1/s1
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n/an/a 0.370n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM148993
PNG
(US8962648, 72 | US8962648, 73)
Show SMILES NCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C18H14N2O2S/c19-9-10-1-3-11(4-2-10)15-14(21)6-5-13-16(15)12-7-8-23-17(12)18(22)20-13/h1-8,21H,9,19H2,(H,20,22)
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n/an/a 0.380n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520581
PNG
(CHEMBL4208017)
Show SMILES Oc1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(OCCCCNC(=O)C2CCCCC2)cc1
Show InChI InChI=1S/C34H43NO3/c36-30-12-8-25(9-13-30)32(33-28-19-23-18-24(21-28)22-29(33)20-23)26-10-14-31(15-11-26)38-17-5-4-16-35-34(37)27-6-2-1-3-7-27/h8-15,23-24,27-29,36H,1-7,16-22H2,(H,35,37)/b33-32-
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n/an/a 0.400n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western ...


ACS Med Chem Lett 11: 412-413 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00107
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149054
PNG
(US8962648, 319)
Show SMILES CC(C)(N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C20H18N2O2S/c1-20(2,21)12-5-3-11(4-6-12)16-15(23)8-7-14-17(16)13-9-10-25-18(13)19(24)22-14/h3-10,23H,21H2,1-2H3,(H,22,24)
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n/an/a 0.430n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517069
PNG
(CHEMBL4449652)
Show SMILES CCC(F)(F)c1cccc(NC(=O)C2C(C)=NN(C2=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C21H21F2N3O3/c1-4-21(22,23)14-6-5-7-15(12-14)24-19(27)18-13(2)25-26(20(18)28)16-8-10-17(29-3)11-9-16/h5-12,18H,4H2,1-3H3,(H,24,27)
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n/an/a 0.463n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...


ACS Med Chem Lett 10: 1100-1101 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00295
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520566
PNG
(CHEMBL4458123)
Show SMILES COc1cc(cc2CN([C@H]3CCC(=O)NC3=O)C(=O)c12)N1CCN(CCCCCOc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)CC1
Show InChI InChI=1S/C45H50N4O6/c1-54-40-28-34(26-33-29-49(45(53)43(33)40)39-18-19-41(51)46-44(39)52)48-23-21-47(22-24-48)20-6-3-7-25-55-36-14-10-31(11-15-36)42-37(30-8-4-2-5-9-30)16-12-32-27-35(50)13-17-38(32)42/h2,4-5,8-11,13-15,17,26-28,37,39,42,50H,3,6-7,12,16,18-25,29H2,1H3,(H,46,51,52)/t37-,39+,42+/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50502990
PNG
(CHEMBL4581069)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCOCCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)cc1F
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n/an/a 0.5n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR...


ACS Med Chem Lett 10: 1367-1369 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00397
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50502989
PNG
(CHEMBL4578800)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCCCCOc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1)C(C)(C)C)c1ccc(cc1)-c1scnc1C
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Usona Institute

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR...


ACS Med Chem Lett 10: 1367-1369 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00397
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149042
PNG
(US8962648, 276)
Show SMILES NCCc1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C19H15FN2O2S/c20-13-9-11(2-1-10(13)5-7-21)16-15(23)4-3-14-17(16)12-6-8-25-18(12)19(24)22-14/h1-4,6,8-9,23H,5,7,21H2,(H,22,24)
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n/an/a 0.5n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520579
PNG
(CHEMBL4212746)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCOc1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
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Usona Institute

Curated by ChEMBL


Assay Description
Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western ...


ACS Med Chem Lett 11: 412-413 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00107
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50502991
PNG
(CHEMBL4444805)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCC(F)(F)CCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)cc1F
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Usona Institute

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR...


ACS Med Chem Lett 10: 1367-1369 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00397
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520567
PNG
(CHEMBL4462704)
Show SMILES Oc1ccc2[C@H]([C@H](CCc2c1)c1ccccc1)c1ccc(OC2CC(O)(CCN3CCN(CC3)c3cc4CN(C5CCC(=O)NC5=O)C(=O)c4c(OC(F)F)c3)C2)cc1
Show InChI InChI=1S/C46H48F2N4O7/c47-45(48)59-39-24-32(22-31-27-52(44(56)42(31)39)38-14-15-40(54)49-43(38)55)51-20-18-50(19-21-51)17-16-46(57)25-35(26-46)58-34-10-6-29(7-11-34)41-36(28-4-2-1-3-5-28)12-8-30-23-33(53)9-13-37(30)41/h1-7,9-11,13,22-24,35-36,38,41,45,53,57H,8,12,14-21,25-27H2,(H,49,54,55)/t35?,36-,38?,41+,46?/m1/s1
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Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520578
PNG
(CHEMBL4552017)
Show SMILES Oc1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(OCCCCNC(=O)[C@H]2C[C@H]3C[C@@H]2C=C3)cc1
Show InChI InChI=1S/C35H41NO3/c37-30-9-5-25(6-10-30)33(34-28-17-23-15-24(19-28)20-29(34)18-23)26-7-11-31(12-8-26)39-14-2-1-13-36-35(38)32-21-22-3-4-27(32)16-22/h3-12,22-24,27-29,32,37H,1-2,13-21H2,(H,36,38)/b34-33-/t22-,23?,24?,27+,28?,29?,32+/m1/s1
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Usona Institute

Curated by ChEMBL


Assay Description
Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western ...


ACS Med Chem Lett 11: 412-413 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00107
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149041
PNG
(US8962648, 275)
Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.540n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149027
PNG
(US8962648, 235)
Show SMILES NCC1CCN(Cc2ccc(cc2F)-c2c(O)ccc3[nH]c(=O)c4sccc4c23)CC1
Show InChI InChI=1S/C24H24FN3O2S/c25-18-11-15(1-2-16(18)13-28-8-5-14(12-26)6-9-28)21-20(29)4-3-19-22(21)17-7-10-31-23(17)24(30)27-19/h1-4,7,10-11,14,29H,5-6,8-9,12-13,26H2,(H,27,30)
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n/an/a 0.570n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50502987
PNG
(CHEMBL4577622)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCCOCCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)cc1F
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n/an/a 0.600n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR...


ACS Med Chem Lett 10: 1367-1369 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00397
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM148993
PNG
(US8962648, 72 | US8962648, 73)
Show SMILES NCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C18H14N2O2S/c19-9-10-1-3-11(4-2-10)15-14(21)6-5-13-16(15)12-7-8-23-17(12)18(22)20-13/h1-8,21H,9,19H2,(H,20,22)
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n/an/a 0.630n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149118
PNG
(US8962648, 1160)
Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.640n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149043
PNG
(US8962648, 277)
Show SMILES CC(C)(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C21H20N2O2S/c1-21(2,11-22)13-5-3-12(4-6-13)17-16(24)8-7-15-18(17)14-9-10-26-19(14)20(25)23-15/h3-10,24H,11,22H2,1-2H3,(H,23,25)
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n/an/a 0.670n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520565
PNG
(CHEMBL4469271)
Show SMILES COc1cc(cc2CN(C3CCC(=O)NC3=O)C(=O)c12)N1CCN(CC(=O)C2CC(C2)Oc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)CC1
Show InChI InChI=1S/C46H48N4O7/c1-56-41-25-33(21-32-26-50(46(55)44(32)41)39-15-16-42(53)47-45(39)54)49-19-17-48(18-20-49)27-40(52)31-23-36(24-31)57-35-11-7-29(8-12-35)43-37(28-5-3-2-4-6-28)13-9-30-22-34(51)10-14-38(30)43/h2-8,10-12,14,21-22,25,31,36-37,39,43,51H,9,13,15-20,23-24,26-27H2,1H3,(H,47,53,54)/t31?,36?,37-,39?,43+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502490
PNG
(CHEMBL4464629)
Show SMILES C[C@@H](COc1cccc(c1)-c1ccnn1C)Oc1ccc(cc1F)C#N
Show InChI InChI=1S/C20H18FN3O2/c1-14(26-20-7-6-15(12-22)10-18(20)21)13-25-17-5-3-4-16(11-17)19-8-9-23-24(19)2/h3-11,14H,13H2,1-2H3/t14-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520562
PNG
(CHEMBL4533684)
Show SMILES COc1cc(cc2CN(C3CCC(=O)NC3=O)C(=O)c12)N1CCN(CCC2CCN(CC2)c2ccc(cc2F)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)CC1
Show InChI InChI=1S/C47H52FN5O5/c1-58-42-28-35(25-34-29-53(47(57)45(34)42)41-13-14-43(55)49-46(41)56)51-23-21-50(22-24-51)18-15-30-16-19-52(20-17-30)40-12-8-33(27-39(40)48)44-37(31-5-3-2-4-6-31)10-7-32-26-36(54)9-11-38(32)44/h2-6,8-9,11-12,25-28,30,37,41,44,54H,7,10,13-24,29H2,1H3,(H,49,55,56)/t37-,41?,44+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149016
PNG
(US8962648, 195)
Show SMILES CC(N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.730n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149039
PNG
(US8962648, 273)
Show SMILES NCCCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C20H18N2O2S/c21-10-1-2-12-3-5-13(6-4-12)17-16(23)8-7-15-18(17)14-9-11-25-19(14)20(24)22-15/h3-9,11,23H,1-2,10,21H2,(H,22,24)
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n/an/a 0.740n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149192
PNG
(US8962648, 1309)
Show SMILES CCC(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.740n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM148997
PNG
(US8962648, 84)
Show SMILES Oc1ccc2[nH]c(=O)c3sccc3c2c1C1=CCNCC1
Show InChI InChI=1S/C16H14N2O2S/c19-12-2-1-11-14(13(12)9-3-6-17-7-4-9)10-5-8-21-15(10)16(20)18-11/h1-3,5,8,17,19H,4,6-7H2,(H,18,20)
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n/an/a 0.780n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149034
PNG
(US8962648, 266)
Show SMILES NCc1ccc(s1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C16H12N2O2S2/c17-7-8-1-4-12(22-8)14-11(19)3-2-10-13(14)9-5-6-21-15(9)16(20)18-10/h1-6,19H,7,17H2,(H,18,20)
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n/an/a 0.780n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520568
PNG
(CHEMBL4472956)
Show SMILES COc1cc(cc2CN(C3CCC(=O)NC3=O)C(=O)c12)N1CCN(CCCCCOc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)CC1
Show InChI InChI=1S/C45H50N4O6/c1-54-40-28-34(26-33-29-49(45(53)43(33)40)39-18-19-41(51)46-44(39)52)48-23-21-47(22-24-48)20-6-3-7-25-55-36-14-10-31(11-15-36)42-37(30-8-4-2-5-9-30)16-12-32-27-35(50)13-17-38(32)42/h2,4-5,8-11,13-15,17,26-28,37,39,42,50H,3,6-7,12,16,18-25,29H2,1H3,(H,46,51,52)/t37-,39?,42+/m1/s1
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n/an/a 0.790n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 14


(Homo sapiens (Human))
BDBM50457307
PNG
(CHEMBL4206684)
Show SMILES [2H]C([2H])(O)c1ccc(C)c(Nc2nccc(n2)-c2cc3c(NC[C@]3(C)CO)c(c2)C#N)c1
Show InChI InChI=1S/C23H23N5O2/c1-14-3-4-15(11-29)7-20(14)28-22-25-6-5-19(27-22)16-8-17(10-24)21-18(9-16)23(2,13-30)12-26-21/h3-9,26,29-30H,11-13H2,1-2H3,(H,25,27,28)/t23-/m1/s1/i11D2
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n/an/a 0.800n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 hr by Alpha screen assay


ACS Med Chem Lett 8: 908-910 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00330
BindingDB Entry DOI: 10.7270/Q270841X
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50502988
PNG
(CHEMBL4476831)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCOc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1)C(C)(C)C)c1ccc(cc1)-c1scnc1C
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n/an/a 0.800n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR...


ACS Med Chem Lett 10: 1367-1369 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00397
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149026
PNG
(US8962648, 233)
Show SMILES C[C@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.810n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50520564
PNG
(CHEMBL4466148)
Show SMILES COc1cc(cc2CN(C3CCC(=O)NC3=O)C(=O)c12)N1CCN(CC1)C1CC2CC(CC2C1)Oc1ccc(cc1)[C@H]1[C@H](CCc2cc(O)ccc12)c1ccc(F)cc1
Show InChI InChI=1S/C48H51FN4O6/c1-58-43-26-36(22-33-27-53(48(57)46(33)43)42-14-15-44(55)50-47(42)56)52-18-16-51(17-19-52)35-20-31-24-39(25-32(31)21-35)59-38-10-4-29(5-11-38)45-40(28-2-7-34(49)8-3-28)12-6-30-23-37(54)9-13-41(30)45/h2-5,7-11,13,22-23,26,31-32,35,39-40,42,45,54H,6,12,14-21,24-25,27H2,1H3,(H,50,55,56)/t31?,32?,35?,39?,40-,42?,45+/m1/s1
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n/an/a 0.820n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay


ACS Med Chem Lett 11: 407-408 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00071
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149062
PNG
(US8962648, 336)
Show SMILES CCC(N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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US Patent
n/an/a 0.820n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149038
PNG
(US8962648, 272)
Show SMILES C[C@@H](N(C)C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.880n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149097
PNG
(US8962648, 1120)
Show SMILES CC[C@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.880n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149010
PNG
(US8962648, 187)
Show SMILES CNCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C19H16N2O2S/c1-20-10-11-2-4-12(5-3-11)16-15(22)7-6-14-17(16)13-8-9-24-18(13)19(23)21-14/h2-9,20,22H,10H2,1H3,(H,21,23)
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n/an/a 0.900n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50502487
PNG
(CHEMBL4473893)
Show SMILES COc1cc(ccc1OCCOc1cccc(c1)-c1ccnn1C)C#N
Show InChI InChI=1S/C20H19N3O3/c1-23-18(8-9-22-23)16-4-3-5-17(13-16)25-10-11-26-19-7-6-15(14-21)12-20(19)24-2/h3-9,12-13H,10-11H2,1-2H3
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n/an/a 0.900n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by s...


ACS Med Chem Lett 10: 1024-1025 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00269
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149074
PNG
(US8962648, 359)
Show SMILES CC(N)c1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
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n/an/a 0.920n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149044
PNG
(US8962648, 278)
Show SMILES OC1CCN(Cc2ccc(cc2F)-c2c(O)ccc3[nH]c(=O)c4sccc4c23)C1
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n/an/a 0.970n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517059
PNG
(CHEMBL4535842)
Show SMILES COc1ccc(cc1OC)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
Show InChI InChI=1S/C21H21F2N3O4/c1-12-18(19(27)24-14-7-5-6-13(10-14)21(2,22)23)20(28)26(25-12)15-8-9-16(29-3)17(11-15)30-4/h5-11,18H,1-4H3,(H,24,27)
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n/an/a 1n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...


ACS Med Chem Lett 10: 1100-1101 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00295
More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens (Human))
BDBM149169
PNG
(US8962648, 1271)
Show SMILES CC(C)(CN)c1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C21H19FN2O2S/c1-21(2,10-23)13-4-3-11(9-14(13)22)17-16(25)6-5-15-18(17)12-7-8-27-19(12)20(26)24-15/h3-9,25H,10,23H2,1-2H3,(H,24,26)
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n/an/a 1n/an/an/an/a7.425



OncoTherapy Science Inc

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)


BindingDB Entry DOI: 10.7270/Q27H1H9K
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517058
PNG
(CHEMBL4473187)
Show SMILES COc1ccc(cc1-c1ncco1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
Show InChI InChI=1S/C23H20F2N4O4/c1-13-19(20(30)27-15-6-4-5-14(11-15)23(2,24)25)22(31)29(28-13)16-7-8-18(32-3)17(12-16)21-26-9-10-33-21/h4-12,19H,1-3H3,(H,27,30)
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n/an/a 1.10n/an/an/an/an/an/a



Usona Institute

Curated by ChEMBL


Assay Description
Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...


ACS Med Chem Lett 10: 1100-1101 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00295
More data for this
Ligand-Target Pair
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