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Compile Data Set for Download or QSAR

Found 3523 hits with Last Name = 'clark' and Initial = 'rf'   
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
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235631
PNG
(CHEMBL4060827)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12 |r|
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0.290n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235630
PNG
(CHEMBL4093096)
Show SMILES CN(C)[C@H]1CC(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r|
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0.300n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235643
PNG
(CHEMBL4076017)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1C1CCN(CC1)c1ccc(cn1)C(N)=O)C1CCc2cccc(F)c12 |r|
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217096
PNG
(US9302989, 391)
Show SMILES CN1CCN(Cc2ccc3CN(Cc3c2)C(=O)Nc2ccc(cc2)-c2c[nH]c(=O)c3ccccc23)CC1
Show InChI InChI=1S/C30H31N5O2/c1-33-12-14-34(15-13-33)18-21-6-7-23-19-35(20-24(23)16-21)30(37)32-25-10-8-22(9-11-25)28-17-31-29(36)27-5-3-2-4-26(27)28/h2-11,16-17H,12-15,18-20H2,1H3,(H,31,36)(H,32,37)
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0.490n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235658
PNG
(CHEMBL4073166)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1C1CCN(CC1)c1cnc(cn1)C(N)=O |r|
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0.650n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235644
PNG
(CHEMBL4065766)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)N1CCN(C)C(=O)C1 |r|
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0.740n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235632
PNG
(CHEMBL4077363)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)C(=O)N1CC(F)C1 |r|
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1n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217112
PNG
(US9302989, 407)
Show SMILES O=C(Nc1ccc(cc1)C1CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C27H27N3O2/c31-26(22-6-2-1-3-7-22)29-16-14-21(15-17-29)20-10-12-25(13-11-20)28-27(32)30-18-23-8-4-5-9-24(23)19-30/h1-13,21H,14-19H2,(H,28,32)
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1n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217092
PNG
(US9302989, 387)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCCC3)cc2C1
Show InChI InChI=1S/C29H28N4O2/c34-28-26-6-2-1-5-25(26)27(16-30-28)21-9-11-24(12-10-21)31-29(35)33-18-22-8-7-20(15-23(22)19-33)17-32-13-3-4-14-32/h1-2,5-12,15-16H,3-4,13-14,17-19H2,(H,30,34)(H,31,35)
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1.39n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254198
PNG
(CHEMBL4060799)
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217057
PNG
(US9302989, 349)
Show SMILES O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C25H31N3O2/c29-24(21-9-2-1-3-10-21)27-16-13-20(14-17-27)8-6-7-15-26-25(30)28-18-22-11-4-5-12-23(22)19-28/h1-5,9-12,20H,6-8,13-19H2,(H,26,30)
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1.60n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254199
PNG
(CHEMBL4083505)
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1.70n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217094
PNG
(US9302989, 389)
Show SMILES CN(C)Cc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30(2)15-18-7-8-20-16-31(17-21(20)13-18)27(33)29-22-11-9-19(10-12-22)25-14-28-26(32)24-6-4-3-5-23(24)25/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,33)
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1.74n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254216
PNG
(CHEMBL4096471)
PDB
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1.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235649
PNG
(CHEMBL4059553)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)c1ccccn1 |r|
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2.10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217103
PNG
(US9302989, 398)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCC3)cc2C1
Show InChI InChI=1S/C27H25N5O2/c33-26-24-5-2-1-4-23(24)25(29-30-26)19-8-10-22(11-9-19)28-27(34)32-16-20-7-6-18(14-21(20)17-32)15-31-12-3-13-31/h1-2,4-11,14H,3,12-13,15-17H2,(H,28,34)(H,30,33)
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2.20n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217085
PNG
(US9302989, 380)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCCC3)cc2C1
Show InChI InChI=1S/C28H27N5O2/c34-27-25-6-2-1-5-24(25)26(30-31-27)20-9-11-23(12-10-20)29-28(35)33-17-21-8-7-19(15-22(21)18-33)16-32-13-3-4-14-32/h1-2,5-12,15H,3-4,13-14,16-18H2,(H,29,35)(H,31,34)
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2.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217083
PNG
(US9302989, 378)
Show SMILES Fc1cccc2c1c(n[nH]c2=O)-c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C23H17FN4O2/c24-19-7-3-6-18-20(19)21(26-27-22(18)29)14-8-10-17(11-9-14)25-23(30)28-12-15-4-1-2-5-16(15)13-28/h1-11H,12-13H2,(H,25,30)(H,27,29)
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2.37n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217084
PNG
(US9302989, 379)
Show SMILES Fc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C23H17FN4O2/c24-17-8-5-15-12-28(13-16(15)11-17)23(30)25-18-9-6-14(7-10-18)21-19-3-1-2-4-20(19)22(29)27-26-21/h1-11H,12-13H2,(H,25,30)(H,27,29)
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2.40n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217095
PNG
(US9302989, 390)
Show SMILES CCN(CC)Cc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C29H30N4O2/c1-3-32(4-2)17-20-9-10-22-18-33(19-23(22)15-20)29(35)31-24-13-11-21(12-14-24)27-16-30-28(34)26-8-6-5-7-25(26)27/h5-16H,3-4,17-19H2,1-2H3,(H,30,34)(H,31,35)
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2.45n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254215
PNG
(CHEMBL4089003)
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2.5n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235648
PNG
(CHEMBL4081496)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O |r|
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2.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235647
PNG
(CHEMBL4068192)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(cc1)-c1cnn(CC(N)=O)c1 |r|
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2.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP) from rat kidney


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217040
PNG
(US9302989, 332)
Show SMILES O=C(Nc1ccc(cc1)C1=CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1 |t:10|
Show InChI InChI=1S/C27H25N3O2/c31-26(22-6-2-1-3-7-22)29-16-14-21(15-17-29)20-10-12-25(13-11-20)28-27(32)30-18-23-8-4-5-9-24(23)19-30/h1-14H,15-19H2,(H,28,32)
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3n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM81395
PNG
(APO-866)
Show SMILES O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)\C=C\c1cccnc1
Show InChI InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
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3n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50435350
PNG
(CHEMBL17289)
Show SMILES Clc1ccc(OCCCCCCNC(Nc2ccncc2)=NC#N)cc1 |w:21.22|
Show InChI InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217324
PNG
(US9302989, 549)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2cccnc2C1
Show InChI InChI=1S/C22H17N5O2/c28-21-18-6-2-1-5-17(18)20(25-26-21)14-7-9-16(10-8-14)24-22(29)27-12-15-4-3-11-23-19(15)13-27/h1-11H,12-13H2,(H,24,29)(H,26,28)
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3.10n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217320
PNG
(US9302989, 374)
Show SMILES O=C(Nc1ccc(cc1)-c1n[nH]c(=O)c2ccccc12)N1Cc2ccccc2C1
Show InChI InChI=1S/C23H18N4O2/c28-22-20-8-4-3-7-19(20)21(25-26-22)15-9-11-18(12-10-15)24-23(29)27-13-16-5-1-2-6-17(16)14-27/h1-12H,13-14H2,(H,24,29)(H,26,28)
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3.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217088
PNG
(US9302989, 383)
Show SMILES CN1CCN(Cc2ccc3CN(Cc3c2)C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)c3ccccc23)CC1
Show InChI InChI=1S/C29H30N6O2/c1-33-12-14-34(15-13-33)17-20-6-7-22-18-35(19-23(22)16-20)29(37)30-24-10-8-21(9-11-24)27-25-4-2-3-5-26(25)28(36)32-31-27/h2-11,16H,12-15,17-19H2,1H3,(H,30,37)(H,32,36)
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3.61n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254212
PNG
(CHEMBL4076064)
PDB
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3.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217086
PNG
(US9302989, 381)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccc(CN3CCOCC3)cc2C1
Show InChI InChI=1S/C29H28N4O3/c34-28-26-4-2-1-3-25(26)27(16-30-28)21-7-9-24(10-8-21)31-29(35)33-18-22-6-5-20(15-23(22)19-33)17-32-11-13-36-14-12-32/h1-10,15-16H,11-14,17-19H2,(H,30,34)(H,31,35)
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4.12n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217089
PNG
(US9302989, 384)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H18N4O2/c26-12-16-5-6-18-14-29(15-19(18)11-16)25(31)28-20-9-7-17(8-10-20)23-13-27-24(30)22-4-2-1-3-21(22)23/h1-11,13H,14-15H2,(H,27,30)(H,28,31)
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4.24n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254192
PNG
(CHEMBL4105475)
PDB
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4.30n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235660
PNG
(CHEMBL4072329)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1ccc(nc1)C1=CCN(CC1)C(=O)CS(C)(=O)=O |r,t:26|
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4.60n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215830
PNG
(US9302989, 25)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(cc3C2)C#N)cc1
Show InChI InChI=1S/C22H24N4O2/c1-15(2)9-10-24-21(27)17-5-7-20(8-6-17)25-22(28)26-13-18-4-3-16(12-23)11-19(18)14-26/h3-8,11,15H,9-10,13-14H2,1-2H3,(H,24,27)(H,25,28)
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4.70n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217170
PNG
(US9302989, 608)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(CO)cc3C2)cc1
Show InChI InChI=1S/C22H27N3O3/c1-15(2)9-10-23-21(27)17-5-7-20(8-6-17)24-22(28)25-12-18-4-3-16(14-26)11-19(18)13-25/h3-8,11,15,26H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,28)
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4.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254214
PNG
(CHEMBL4086819)
PDB
MMDB

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5.10n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217321
PNG
(US9302989, 376)
Show SMILES O=C(Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12)N1Cc2ccccc2C1
Show InChI InChI=1S/C24H19N3O2/c28-23-21-8-4-3-7-20(21)22(13-25-23)16-9-11-19(12-10-16)26-24(29)27-14-17-5-1-2-6-18(17)15-27/h1-13H,14-15H2,(H,25,28)(H,26,29)
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5.26n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235659
PNG
(CHEMBL4077273)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(CC(=O)N(C)C)c2ncccc12 |r|
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5.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217078
PNG
(US9302989, 370)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)nc1
Show InChI InChI=1S/C20H24N4O2/c1-14(2)9-10-21-19(25)15-7-8-18(22-11-15)23-20(26)24-12-16-5-3-4-6-17(16)13-24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,25)(H,22,23,26)
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5.40n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254184
PNG
(CHEMBL4082366)
PDB
MMDB

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5.60n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217087
PNG
(US9302989, 382)
Show SMILES COc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C25H21N3O3/c1-31-20-11-8-17-14-28(15-18(17)12-20)25(30)27-19-9-6-16(7-10-19)23-13-26-24(29)22-5-3-2-4-21(22)23/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
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6.14n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217090
PNG
(US9302989, 385)
Show SMILES Clc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)-c1c[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C24H18ClN3O2/c25-18-8-5-16-13-28(14-17(16)11-18)24(30)27-19-9-6-15(7-10-19)22-12-26-23(29)21-4-2-1-3-20(21)22/h1-12H,13-14H2,(H,26,29)(H,27,30)
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6.51n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM216345
PNG
(US9302989, 290)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
Show InChI InChI=1S/C20H24N4O2/c1-14(2)7-10-22-19(25)15-3-5-18(6-4-15)23-20(26)24-12-16-8-9-21-11-17(16)13-24/h3-6,8-9,11,14H,7,10,12-13H2,1-2H3,(H,22,25)(H,23,26)
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7.5n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215825
PNG
(US9302989, 20)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1
Show InChI InChI=1S/C21H24FN3O2/c1-14(2)9-10-23-20(26)15-4-7-19(8-5-15)24-21(27)25-12-16-3-6-18(22)11-17(16)13-25/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)
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7.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215806
PNG
(US9302989, 1)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCCCc1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C25H25N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)20-12-14-23(15-13-20)27-25(30)28-17-21-10-4-5-11-22(21)18-28/h1-5,7-8,10-15H,6,9,16-18H2,(H,26,29)(H,27,30)
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9n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM217099
PNG
(US9302989, 394)
Show SMILES FC(F)(F)c1cccc2c1c(n[nH]c2=O)-c1ccc(NC(=O)N2Cc3ccc(CN4CCCC4)cc3C2)cc1
Show InChI InChI=1S/C29H26F3N5O2/c30-29(31,32)24-5-3-4-23-25(24)26(34-35-27(23)38)19-8-10-22(11-9-19)33-28(39)37-16-20-7-6-18(14-21(20)17-37)15-36-12-1-2-13-36/h3-11,14H,1-2,12-13,15-17H2,(H,33,39)(H,35,38)
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US Patent
9.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...


US Patent US9302989 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6HX1
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254197
PNG
(CHEMBL4077485)
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9.40n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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11n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 27: 1576-1583 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.030
BindingDB Entry DOI: 10.7270/Q22F7QQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215841
PNG
(US9302989, 36)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C21H25N3O2/c1-15(2)11-12-22-20(25)16-7-9-19(10-8-16)23-21(26)24-13-17-5-3-4-6-18(17)14-24/h3-10,15H,11-14H2,1-2H3,(H,22,25)(H,23,26)
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11n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
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