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Compile Data Set for Download or QSAR

Found 1814 hits with Last Name = 'cheng' and Initial = 'd'   
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))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
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
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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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254198
PNG
(CHEMBL4060799)
PDB
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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)
PDB
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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
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
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254215
PNG
(CHEMBL4089003)
PDB
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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
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
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
Fibroblast activation protein (FAP)


(Mus musculus (Mouse))
BDBM50434188
PNG
(CHEMBL2385281 | US9346814, Cmpd No 2 Example 3)
Show SMILES O=C(CNC(=O)c1ccnc2ccccc12)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H16N4O2/c18-10-12-4-3-9-21(12)16(22)11-20-17(23)14-7-8-19-15-6-2-1-5-13(14)15/h1-2,5-8,12H,3-4,9,11H2,(H,20,23)/t12-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Antwerp (UA)

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addi...


ACS Med Chem Lett 4: 491-6 (2013)


Article DOI: 10.1021/ml300410d
BindingDB Entry DOI: 10.7270/Q2KP83J7
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
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r|
Show InChI InChI=1/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/s2
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4 -47.9n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Fibroblast activation protein (FAP)


(Mus musculus (Mouse))
BDBM50434169
PNG
(CHEMBL2385300 | US9346814, Cmpd No 22 Example 26)
Show SMILES Brc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12 |r|
Show InChI InChI=1S/C17H15BrN4O2/c18-13-4-1-5-14-16(13)12(6-7-20-14)17(24)21-10-15(23)22-8-2-3-11(22)9-19/h1,4-7,11H,2-3,8,10H2,(H,21,24)/t11-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



University of Antwerp (UA)

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addi...


ACS Med Chem Lett 4: 491-6 (2013)


Article DOI: 10.1021/ml300410d
BindingDB Entry DOI: 10.7270/Q2KP83J7
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
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
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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
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
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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
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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PubMed
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
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254197
PNG
(CHEMBL4077485)
PDB
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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
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
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM216082
PNG
(US9302989, 420)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCC1CCCOC1)N1Cc2ccccc2C1
Show InChI InChI=1/C22H25N3O3/c26-21(23-12-16-4-3-11-28-15-16)17-7-9-20(10-8-17)24-22(27)25-13-18-5-1-2-6-19(18)14-25/h1-2,5-10,16H,3-4,11-15H2,(H,23,26)(H,24,27)
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13n/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))
BDBM215848
PNG
(US9302989, 43)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(C)cc3C2)cc1
Show InChI InChI=1S/C22H27N3O2/c1-15(2)10-11-23-21(26)17-6-8-20(9-7-17)24-22(27)25-13-18-5-4-16(3)12-19(18)14-25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)
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13n/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))
BDBM50254187
PNG
(CHEMBL4062838)
PDB
MMDB

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14n/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))
BDBM215857
PNG
(US9302989, 53)
Show SMILES CC(C)(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C22H27N3O2/c1-22(2,3)12-13-23-20(26)16-8-10-19(11-9-16)24-21(27)25-14-17-6-4-5-7-18(17)15-25/h4-11H,12-15H2,1-3H3,(H,23,26)(H,24,27)
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14n/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))
BDBM217111
PNG
(US9302989, 406)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C24H29N3O2/c1-17(2)23(28)26-13-11-19(12-14-26)18-7-9-22(10-8-18)25-24(29)27-15-20-5-3-4-6-21(20)16-27/h3-10,17,19H,11-16H2,1-2H3,(H,25,29)
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15n/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))
BDBM215863
PNG
(US9302989, 59)
Show SMILES COc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)C(=O)NCCC(C)C
Show InChI InChI=1S/C22H27N3O3/c1-15(2)10-11-23-21(26)16-4-7-19(8-5-16)24-22(27)25-13-17-6-9-20(28-3)12-18(17)14-25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)
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16n/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))
BDBM215871
PNG
(US9302989, 67)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3cccc(Cl)c3C2)cc1
Show InChI InChI=1S/C21H24ClN3O2/c1-14(2)10-11-23-20(26)15-6-8-17(9-7-15)24-21(27)25-12-16-4-3-5-19(22)18(16)13-25/h3-9,14H,10-13H2,1-2H3,(H,23,26)(H,24,27)
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17n/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))
BDBM216948
PNG
(US9302989, 1028)
Show SMILES CCC(C)C(=O)N1CCC(CC1)Oc1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1/C25H31N3O3/c1-3-18(2)24(29)27-14-12-23(13-15-27)31-22-10-8-21(9-11-22)26-25(30)28-16-19-6-4-5-7-20(19)17-28/h4-11,18,23H,3,12-17H2,1-2H3,(H,26,30)
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18n/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))
BDBM217044
PNG
(US9302989, 336)
Show SMILES O=C(Nc1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C26H26N4O2/c31-25(20-6-2-1-3-7-20)29-16-14-28(15-17-29)24-12-10-23(11-13-24)27-26(32)30-18-21-8-4-5-9-22(21)19-30/h1-13H,14-19H2,(H,27,32)
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19n/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))
BDBM216052
PNG
(US9302989, 252)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C22H27N3O3/c1-15(2)11-20(14-26)23-21(27)16-7-9-19(10-8-16)24-22(28)25-12-17-5-3-4-6-18(17)13-25/h3-10,15,20,26H,11-14H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
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19n/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))
BDBM215877
PNG
(US9302989, 73)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCc1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C23H21N3O2/c27-22(24-14-17-6-2-1-3-7-17)18-10-12-21(13-11-18)25-23(28)26-15-19-8-4-5-9-20(19)16-26/h1-13H,14-16H2,(H,24,27)(H,25,28)
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19n/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))
BDBM50254213
PNG
(CHEMBL4076641)
PDB
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21n/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))
BDBM215890
PNG
(US9302989, 86)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(cc3C2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H24F3N3O2/c1-14(2)9-10-26-20(29)15-4-7-19(8-5-15)27-21(30)28-12-16-3-6-18(22(23,24)25)11-17(16)13-28/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,26,29)(H,27,30)
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23n/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))
BDBM217027
PNG
(US9302989, 319)
Show SMILES CC(C)CCn1cc(cn1)-c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C23H26N4O/c1-17(2)11-12-27-16-21(13-24-27)18-7-9-22(10-8-18)25-23(28)26-14-19-5-3-4-6-20(19)15-26/h3-10,13,16-17H,11-12,14-15H2,1-2H3,(H,25,28)
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23n/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))
BDBM215895
PNG
(US9302989, 91)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCC1CCOC1)N1Cc2ccccc2C1
Show InChI InChI=1/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)
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24n/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))
BDBM217157
PNG
(US9302989, 574)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-14(2)9-10-21-19(25)18-8-7-17(11-22-18)23-20(26)24-12-15-5-3-4-6-16(15)13-24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,25)(H,23,26)
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57n/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))
BDBM50254189
PNG
(CHEMBL4077254)
PDB
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58n/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))
BDBM216009
PNG
(US9302989, 209)
Show SMILES CCCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C19H21N3O2/c1-2-11-20-18(23)14-7-9-17(10-8-14)21-19(24)22-12-15-5-3-4-6-16(15)13-22/h3-10H,2,11-13H2,1H3,(H,20,23)(H,21,24)
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104n/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))
BDBM50254185
PNG
(CHEMBL4081887)
PDB
MMDB

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112n/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))
BDBM50254186
PNG
(CHEMBL4099778)
PDB
MMDB

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160n/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))
BDBM217207
PNG
(US9302989, 808)
Show SMILES CC(C)CCNS(=O)(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C20H25N3O3S/c1-15(2)11-12-21-27(25,26)19-9-7-18(8-10-19)22-20(24)23-13-16-5-3-4-6-17(16)14-23/h3-10,15,21H,11-14H2,1-2H3,(H,22,24)
PDB
MMDB

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350n/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))
BDBM50439314
PNG
(CHEMBL2419508)
Show SMILES O=C(NCc1ccc(cc1)S(=O)(=O)c1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C22H20N2O3S/c25-22(24-15-18-6-4-5-7-19(18)16-24)23-14-17-10-12-21(13-11-17)28(26,27)20-8-2-1-3-9-20/h1-13H,14-16H2,(H,23,25)
PDB
MMDB

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487n/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))
BDBM216050
PNG
(US9302989, 250)
Show SMILES NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C16H15N3O2/c17-15(20)11-5-7-14(8-6-11)18-16(21)19-9-12-3-1-2-4-13(12)10-19/h1-8H,9-10H2,(H2,17,20)(H,18,21)
PDB
MMDB

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560n/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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