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Compile Data Set for Download or QSAR

Found 2098 hits with Last Name = 'anderson' and Initial = 'a'   
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
Dihydrofolate reductase


(Escherichia coli)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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Article
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0.00100n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate by fluorescence spectrophotometric ana...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573157
PNG
(CHEMBL4850297)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1)C1=CCOCC1 |t:38|
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0.0100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573166
PNG
(CHEMBL4869783)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1)C1=CCOCC1 |r,t:37|
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0.0100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464108
PNG
(CHEMBL4241824)
Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573177
PNG
(CHEMBL4167702)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1F)N1CCOCC1
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0.0126n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573167
PNG
(CHEMBL4858875)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2C[C@H](C)N(C)[C@H](C)C2)cc1)C1=CCOCC1 |r,t:38|
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0.0158n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464104
PNG
(CHEMBL4244784)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)C1CCOC1 |r|
Show InChI InChI=1S/C28H37N3O3/c32-27(33)16-25(23-4-1-3-22(15-23)24-11-14-34-19-24)18-31-13-10-20(17-31)6-8-26-9-7-21-5-2-12-29-28(21)30-26/h1,3-4,7,9,15,20,24-25H,2,5-6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,24?,25-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573181
PNG
(CHEMBL4165185)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)(C)C)cc1)N1CCOCC1
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0.0251n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464110
PNG
(CHEMBL4238909)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)N1CCOCC1 |r|
Show InChI InChI=1S/C28H38N4O3/c33-27(34)18-24(23-3-1-5-26(17-23)32-13-15-35-16-14-32)20-31-12-10-21(19-31)6-8-25-9-7-22-4-2-11-29-28(22)30-25/h1,3,5,7,9,17,21,24H,2,4,6,8,10-16,18-20H2,(H,29,30)(H,33,34)/t21-,24-/m1/s1
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0.0251n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573164
PNG
(CHEMBL4873390)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2CCN(CC2)C(C)C)nc1)C1=CCOCC1 |t:38|
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0.0251n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573182
PNG
(CHEMBL4175571)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)(C)C)cc1F)N1CCOCC1
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0.0251n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573180
PNG
(CHEMBL4175737)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1F)N1CCOCC1 |r|
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0.0316n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464123
PNG
(CHEMBL4242263)
Show SMILES Cc1cc(C)n(n1)-c1cc(cc(c1)N1CCOCC1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C33H44N6O3/c1-23-16-24(2)39(36-23)31-18-27(17-30(20-31)38-12-14-42-15-13-38)28(19-32(40)41)22-37-11-9-25(21-37)5-7-29-8-6-26-4-3-10-34-33(26)35-29/h6,8,16-18,20,25,28H,3-5,7,9-15,19,21-22H2,1-2H3,(H,34,35)(H,40,41)/t25-,28-/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)
BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.0330n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(BtCoV)
BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464108
PNG
(CHEMBL4241824)
Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1
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0.0398n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464124
PNG
(CHEMBL4249629)
Show SMILES Cc1nc(C)c([nH]1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C29H37N5O2/c1-19-28(32-20(2)31-19)24-6-3-5-23(15-24)25(16-27(35)36)18-34-14-12-21(17-34)8-10-26-11-9-22-7-4-13-30-29(22)33-26/h3,5-6,9,11,15,21,25H,4,7-8,10,12-14,16-18H2,1-2H3,(H,30,33)(H,31,32)(H,35,36)/t21-,25-/m1/s1
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0.0398n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464119
PNG
(CHEMBL4241584)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)-n1ccnn1 |r|
Show InChI InChI=1S/C26H32N6O2/c33-25(34)16-22(21-3-1-5-24(15-21)32-14-12-28-30-32)18-31-13-10-19(17-31)6-8-23-9-7-20-4-2-11-27-26(20)29-23/h1,3,5,7,9,12,14-15,19,22H,2,4,6,8,10-11,13,16-18H2,(H,27,29)(H,33,34)/t19-,22-/m1/s1
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0.0398n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573175
PNG
(CHEMBL4169192)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1)N1CCOCC1
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0.0398n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464118
PNG
(CHEMBL4249172)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(O[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C28H37N3O4/c32-27(33)16-23(22-3-1-5-25(15-22)35-26-11-14-34-19-26)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-12-29-28(21)30-24/h1,3,5,7,9,15,20,23,26H,2,4,6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,23-,26+/m1/s1
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0.0398n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM347461
PNG
(US9790158, 12)
Show SMILES Oc1cccc(cc1=O)C1CCCC1
Show InChI InChI=1S/C12H14O2/c13-11-7-3-6-10(8-12(11)14)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,13,14)
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0.0400n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347454
PNG
(MO-OH-TM | US9790158, 5)
Show SMILES COc1ccc(c(OC)c1OC)-c1ccccc(O)c1=O
Show InChI InChI=1S/C16H16O5/c1-19-13-9-8-11(15(20-2)16(13)21-3)10-6-4-5-7-12(17)14(10)18/h4-9H,1-3H3,(H,17,18)
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US Patent
0.0400n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent


Assay Description
Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombina...


US Patent US9790158 (2017)


BindingDB Entry DOI: 10.7270/Q2QZ2D3V
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573179
PNG
(CHEMBL4174874)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCC(CC2)C(C)(C)O)cc1F)N1CCOCC1
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0.0501n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464120
PNG
(CHEMBL4237919)
Show SMILES Cc1nncn1-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C27H34N6O2/c1-19-31-29-18-33(19)25-6-2-4-22(14-25)23(15-26(34)35)17-32-13-11-20(16-32)7-9-24-10-8-21-5-3-12-28-27(21)30-24/h2,4,6,8,10,14,18,20,23H,3,5,7,9,11-13,15-17H2,1H3,(H,28,30)(H,34,35)/t20-,23-/m1/s1
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0.0501n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573176
PNG
(CHEMBL4173087)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)C)c(F)c1)N1CCOCC1
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0.0501n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50492541
PNG
(CHEMBL2408242)
Show SMILES Oc1cccc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C13H10O2/c14-12-8-4-7-11(9-13(12)15)10-5-2-1-3-6-10/h1-9H,(H,14,15)
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0.0600n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464113
PNG
(CHEMBL4239085)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(O[C@@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C28H37N3O4/c32-27(33)16-23(22-3-1-5-25(15-22)35-26-11-14-34-19-26)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-12-29-28(21)30-24/h1,3,5,7,9,15,20,23,26H,2,4,6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,23-,26-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464110
PNG
(CHEMBL4238909)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)N1CCOCC1 |r|
Show InChI InChI=1S/C28H38N4O3/c33-27(34)18-24(23-3-1-5-26(17-23)32-13-15-35-16-14-32)20-31-12-10-21(19-31)6-8-25-9-7-22-4-2-11-29-28(22)30-25/h1,3,5,7,9,17,21,24H,2,4,6,8,10-16,18-20H2,(H,29,30)(H,33,34)/t21-,24-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464097
PNG
(CHEMBL4237868)
Show SMILES Cc1nc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C28H36N6O2/c1-19-30-20(2)34(32-19)26-7-3-5-23(15-26)24(16-27(35)36)18-33-14-12-21(17-33)8-10-25-11-9-22-6-4-13-29-28(22)31-25/h3,5,7,9,11,15,21,24H,4,6,8,10,12-14,16-18H2,1-2H3,(H,29,31)(H,35,36)/t21-,24-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573178
PNG
(CHEMBL4170075)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)C)c(F)c1F)N1CCOCC1
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0.0631n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464100
PNG
(CHEMBL4243367)
Show SMILES Cc1ccnn1-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C28H35N5O2/c1-20-11-14-30-33(20)26-6-2-4-23(16-26)24(17-27(34)35)19-32-15-12-21(18-32)7-9-25-10-8-22-5-3-13-29-28(22)31-25/h2,4,6,8,10-11,14,16,21,24H,3,5,7,9,12-13,15,17-19H2,1H3,(H,29,31)(H,34,35)/t21-,24-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573170
PNG
(CHEMBL4855234)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1)N1CCOCC1
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0.0794n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464098
PNG
(CHEMBL4242635)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)C1CC1 |r|
Show InChI InChI=1S/C27H35N3O2/c31-26(32)16-24(23-4-1-3-22(15-23)20-7-8-20)18-30-14-12-19(17-30)6-10-25-11-9-21-5-2-13-28-27(21)29-25/h1,3-4,9,11,15,19-20,24H,2,5-8,10,12-14,16-18H2,(H,28,29)(H,31,32)/t19-,24-/m1/s1
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0.0794n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464112
PNG
(CHEMBL4248589)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cc(cc(c1)N1CCOCC1)C1CC1 |r|
Show InChI InChI=1S/C31H42N4O3/c36-30(37)19-27(26-16-25(23-4-5-23)17-29(18-26)35-12-14-38-15-13-35)21-34-11-9-22(20-34)3-7-28-8-6-24-2-1-10-32-31(24)33-28/h6,8,16-18,22-23,27H,1-5,7,9-15,19-21H2,(H,32,33)(H,36,37)/t22-,27-/m1/s1
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0.0794n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464115
PNG
(CHEMBL4247149)
Show SMILES Cc1ccn(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O |r|
Show InChI InChI=1S/C28H35N5O2/c1-20-11-15-33(31-20)26-6-2-4-23(16-26)24(17-27(34)35)19-32-14-12-21(18-32)7-9-25-10-8-22-5-3-13-29-28(22)30-25/h2,4,6,8,10-11,15-16,21,24H,3,5,7,9,12-14,17-19H2,1H3,(H,29,30)(H,34,35)/t21-,24-/m1/s1
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0.0794n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM347330
PNG
(MO-OH-PHE | US9790158, 1)
Show SMILES Oc1ccccc(-c2ccccc2)c1=O
Show InChI InChI=1S/C13H10O2/c14-12-9-5-4-8-11(13(12)15)10-6-2-1-3-7-10/h1-9H,(H,14,15)
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US Patent
0.0800n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent


Assay Description
Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombina...


US Patent US9790158 (2017)


BindingDB Entry DOI: 10.7270/Q2QZ2D3V
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))
BDBM50464102
PNG
(CHEMBL4251444)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)-n1cccn1 |r|
Show InChI InChI=1S/C27H33N5O2/c33-26(34)17-23(22-4-1-6-25(16-22)32-14-3-13-29-32)19-31-15-11-20(18-31)7-9-24-10-8-21-5-2-12-28-27(21)30-24/h1,3-4,6,8,10,13-14,16,20,23H,2,5,7,9,11-12,15,17-19H2,(H,28,30)(H,33,34)/t20-,23-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00959
BindingDB Entry DOI: 10.7270/Q24T6N25
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Pfizer Inc.



Assay Description
PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...


bioRxiv (2020)


Article DOI: 10.1101/2020.09.12.293498
BindingDB Entry DOI: 10.7270/Q2VQ352Q
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50492540
PNG
(CHEMBL2408243)
Show SMILES COc1ccc(cc1)-c1cccc(O)c(=O)c1
Show InChI InChI=1S/C14H12O3/c1-17-12-7-5-10(6-8-12)11-3-2-4-13(15)14(16)9-11/h2-9H,1H3,(H,15,16)
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0.120n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50573159
PNG
(CHEMBL4867203)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2CCNCC2)cc1)C1=CCOCC1 |t:35|
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0.126n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM348884
PNG
(US9790158, 10)
Show SMILES CC(C)(C)c1cccc(O)c(=O)c1
Show InChI InChI=1S/C11H14O2/c1-11(2,3)8-5-4-6-9(12)10(13)7-8/h4-7H,1-3H3,(H,12,13)
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0.130n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347452
PNG
(MO-OH-SM | US9790158, 3)
Show SMILES COc1ccc(cc1)-c1ccccc(O)c1=O
Show InChI InChI=1S/C14H12O3/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(15)14(12)16/h2-9H,1H3,(H,15,16)
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US Patent
0.140n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent


Assay Description
Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombina...


US Patent US9790158 (2017)


BindingDB Entry DOI: 10.7270/Q2QZ2D3V
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM347330
PNG
(MO-OH-PHE | US9790158, 1)
Show SMILES Oc1ccccc(-c2ccccc2)c1=O
Show InChI InChI=1S/C13H10O2/c14-12-9-5-4-8-11(13(12)15)10-6-2-1-3-7-10/h1-9H,(H,14,15)
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US Patent
0.170n/an/an/an/an/an/an/an/a



UNIVERSITY OF CONNECTICUT

US Patent


Assay Description
Key enzyme kinetic parameters for one class I HDAC (HDAC8) and one class Ha HDAC (HDAC4) were determined using commercially available human recombina...


US Patent US9790158 (2017)


BindingDB Entry DOI: 10.7270/Q2QZ2D3V
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM347460
PNG
(US9790158, 11)
Show SMILES CCC(C)c1cccc(O)c(=O)c1
Show InChI InChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-8H,3H2,1-2H3,(H,12,13)
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0.220n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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Article
PubMed
0.220n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM347454
PNG
(MO-OH-TM | US9790158, 5)
Show SMILES COc1ccc(c(OC)c1OC)-c1ccccc(O)c1=O
Show InChI InChI=1S/C16H16O5/c1-19-13-9-8-11(15(20-2)16(13)21-3)10-6-4-5-7-12(17)14(10)18/h4-9H,1-3H3,(H,17,18)
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0.230n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM347451
PNG
(MO-OH-NAP | US9790158, 2)
Show SMILES Oc1ccccc(-c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C17H12O2/c18-16-8-4-3-7-15(17(16)19)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,18,19)
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0.25n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM347330
PNG
(MO-OH-PHE | US9790158, 1)
Show SMILES Oc1ccccc(-c2ccccc2)c1=O
Show InChI InChI=1S/C13H10O2/c14-12-9-5-4-8-11(13(12)15)10-6-2-1-3-7-10/h1-9H,(H,14,15)
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0.260n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis


ACS Med Chem Lett 4: 757-61 (2013)


Article DOI: 10.1021/ml400158k
BindingDB Entry DOI: 10.7270/Q28055HS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...


Science 374: 1-13 (2021)


BindingDB Entry DOI: 10.7270/Q23T9MCM
More data for this
Ligand-Target Pair
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