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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'westby' and Initial = 'm'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50483552
PNG
(Lersivirine | UK-453061)
Show SMILES CCc1nn(CCO)c(CC)c1Oc1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
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 117n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of HIV1 reverse transcriptase activity

Antimicrob Agents Chemother 54: 4451-63 (2010)


Article DOI: 10.1128/AAC.01455-09
BindingDB Entry DOI: 10.7270/Q2WQ06MG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334975
PNG
(CHEMBL1649924 | endo-methyl 3-(8-((S)-3-acetamido-...)
Show SMILES COC(=O)N1CCc2nc(C)n([C@@H]3C[C@@H]4CC[C@H](C3)N4CC[C@H](NC(C)=O)c3cccc(F)c3)c2C1 |r,THB:20:19:13.12.18:15.16|
Show InChI InChI=1S/C27H36FN5O3/c1-17-29-25-9-11-31(27(35)36-3)16-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-10-24(30-18(2)34)19-5-4-6-20(28)13-19/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,34)/t21-,22+,23+,24-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334986
PNG
(4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1...)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:9.15.10:13.12|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334974
PNG
(CHEMBL1649927 | endo-methyl 3-(8-((S)-3-(3-fluorop...)
Show SMILES COC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCN(Cc12)C(=O)OC)c1cccc(F)c1 |r,THB:7:8:15.14.13:10.11|
Show InChI InChI=1S/C27H36FN5O4/c1-17-29-24-9-11-31(27(35)37-3)16-25(24)33(17)22-14-20-7-8-21(15-22)32(20)12-10-23(30-26(34)36-2)18-5-4-6-19(28)13-18/h4-6,13,20-23H,7-12,14-16H2,1-3H3,(H,30,34)/t20-,21+,22+,23-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334973
PNG
(CHEMBL1649926 | endo-methyl(S)-3-(3-(5-acetyl-2-me...)
Show SMILES COC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCN(Cc12)C(C)=O)c1cccc(F)c1 |r,THB:7:8:15.14.13:10.11|
Show InChI InChI=1S/C27H36FN5O3/c1-17-29-25-9-11-31(18(2)34)16-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-10-24(30-27(35)36-3)19-5-4-6-20(28)13-19/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,35)/t21-,22+,23+,24-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334978
PNG
(CHEMBL1649922 | endo-methyl 3-(8-((S)-3-acetamido-...)
Show SMILES COC(=O)N1CCc2nc(C)n([C@@H]3C[C@@H]4CC[C@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1 |r,THB:20:19:13.12.18:15.16|
Show InChI InChI=1S/C27H37N5O3/c1-18-28-25-11-13-30(27(34)35-3)17-26(25)32(18)23-15-21-9-10-22(16-23)31(21)14-12-24(29-19(2)33)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,29,33)/t21-,22+,23+,24-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334979
PNG
(CHEMBL1649920 | endo-N-((S)-3-(3-(2-methyl-5-propi...)
Show SMILES CCC(=O)N1CCc2nc(C)n([C@@H]3C[C@@H]4CC[C@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1 |r,THB:20:19:13.12.18:15.16|
Show InChI InChI=1S/C28H39N5O2/c1-4-28(35)31-14-12-26-27(18-31)33(19(2)29-26)24-16-22-10-11-23(17-24)32(22)15-13-25(30-20(3)34)21-8-6-5-7-9-21/h5-9,22-25H,4,10-18H2,1-3H3,(H,30,34)/t22-,23+,24+,25-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334977
PNG
(CHEMBL1649921 | endo-N-((S)-3-(3-(5-isobutyryl-2-m...)
Show SMILES CC(C)C(=O)N1CCc2nc(C)n([C@@H]3C[C@@H]4CC[C@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1 |r,THB:21:20:14.13.19:16.17|
Show InChI InChI=1S/C29H41N5O2/c1-19(2)29(36)32-14-12-27-28(18-32)34(20(3)30-27)25-16-23-10-11-24(17-25)33(23)15-13-26(31-21(4)35)22-8-6-5-7-9-22/h5-9,19,23-26H,10-18H2,1-4H3,(H,31,35)/t23-,24+,25+,26-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334980
PNG
(CHEMBL1649919 | endo-N-((S)-3-(3-(5-acetyl-2-methy...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCN(Cc12)C(C)=O)c1ccccc1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C27H37N5O2/c1-18-28-26-11-13-30(20(3)34)17-27(26)32(18)24-15-22-9-10-23(16-24)31(22)14-12-25(29-19(2)33)21-7-5-4-6-8-21/h4-8,22-25H,9-17H2,1-3H3,(H,29,33)/t22-,23+,24+,25-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334971
PNG
(CHEMBL1649913 | endo-N-((S)-3-(3-(2-methyl-1H-benz...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2ccccc12)c1ccccc1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C26H32N4O/c1-18-27-25-10-6-7-11-26(25)30(18)23-16-21-12-13-22(17-23)29(21)15-14-24(28-19(2)31)20-8-4-3-5-9-20/h3-11,21-24H,12-17H2,1-2H3,(H,28,31)/t21-,22+,23+,24-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334976
PNG
(CHEMBL1649925 | endo-methyl(S)-3-(3-(5-acetyl-2-me...)
Show SMILES COC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCN(Cc12)C(C)=O)c1ccccc1 |r,THB:7:8:15.14.13:10.11|
Show InChI InChI=1S/C27H37N5O3/c1-18-28-25-11-13-30(19(2)33)17-26(25)32(18)23-15-21-9-10-22(16-23)31(21)14-12-24(29-27(34)35-3)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,29,34)/t21-,22+,23+,24-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334972
PNG
(CHEMBL1649912 | endo-4,4-difluoro-N-((S)-3-(3-(5-i...)
Show SMILES CC(C)c1nc(C)nn1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,THB:17:16:10.9.15:12.13|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-32-20(3)34-36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)33-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,33,37)/t23-,24+,25+,26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334982
PNG
(CHEMBL1649918 | endo-N-((S)-3-(3-(2-methyl-5-(meth...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCN(Cc12)S(C)(=O)=O)c1ccccc1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C26H37N5O3S/c1-18-27-25-11-13-29(35(3,33)34)17-26(25)31(18)23-15-21-9-10-22(16-23)30(21)14-12-24(28-19(2)32)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,28,32)/t21-,22+,23+,24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334981
PNG
(CHEMBL1649917 | endo-N-((S)-3-(3-(5-isopropyl-2-me...)
Show SMILES CC(C)N1CCc2nc(C)n([C@@H]3C[C@@H]4CC[C@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1 |r,THB:19:18:12.11.17:14.15|
Show InChI InChI=1S/C28H41N5O/c1-19(2)31-14-12-27-28(18-31)33(20(3)29-27)25-16-23-10-11-24(17-25)32(23)15-13-26(30-21(4)34)22-8-6-5-7-9-22/h5-9,19,23-26H,10-18H2,1-4H3,(H,30,34)/t23-,24+,25+,26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334983
PNG
(CHEMBL1649916 | endo-N-((S)-3-(3-(2,5-dimethyl-4,5...)
Show SMILES CN1CCc2nc(C)n([C@@H]3C[C@@H]4CC[C@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1 |r,THB:17:16:10.9.15:12.13|
Show InChI InChI=1S/C26H37N5O/c1-18-27-25-11-13-29(3)17-26(25)31(18)23-15-21-9-10-22(16-23)30(21)14-12-24(28-19(2)32)20-7-5-4-6-8-20/h4-8,21-24H,9-17H2,1-3H3,(H,28,32)/t21-,22+,23+,24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase activity by primer extension assay

Antimicrob Agents Chemother 54: 4451-63 (2010)


Article DOI: 10.1128/AAC.01455-09
BindingDB Entry DOI: 10.7270/Q2WQ06MG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334985
PNG
(CHEMBL1649915 | endo-N-((S)-3-(3-(2-methyl-4,5,6,7...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCNCc12)c1ccccc1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C25H35N5O/c1-17-27-24-10-12-26-16-25(24)30(17)22-14-20-8-9-21(15-22)29(20)13-11-23(28-18(2)31)19-6-4-3-5-7-19/h3-7,20-23,26H,8-16H2,1-2H3,(H,28,31)/t20-,21+,22+,23-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334969
PNG
(CHEMBL1649928 | endo-N-((S)-1-(3-fluorophenyl)-3-(...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CN(CCc12)c1ccncn1)c1cccc(F)c1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C29H36FN7O/c1-19-33-27-17-35(29-8-11-31-18-32-29)12-10-28(27)37(19)25-15-23-6-7-24(16-25)36(23)13-9-26(34-20(2)38)21-4-3-5-22(30)14-21/h3-5,8,11,14,18,23-26H,6-7,9-10,12-13,15-17H2,1-2H3,(H,34,38)/t23-,24+,25+,26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 14n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27577
PNG
(5-[(3-ethyl-5-fluoro-1H-indazol-4-yl)oxy]benzene-1...)
Show SMILES CCc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H11FN4O/c1-2-14-16-15(22-21-14)4-3-13(18)17(16)23-12-6-10(8-19)5-11(7-12)9-20/h3-7H,2H2,1H3,(H,21,22)
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n/an/a 25n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334984
PNG
(CHEMBL1649914 | endo-N-((S)-3-(3-(5-benzyl-2-methy...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CCN(Cc3ccccc3)Cc12)c1ccccc1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C32H41N5O/c1-23-33-31-15-17-35(21-25-9-5-3-6-10-25)22-32(31)37(23)29-19-27-13-14-28(20-29)36(27)18-16-30(34-24(2)38)26-11-7-4-8-12-26/h3-12,27-30H,13-22H2,1-2H3,(H,34,38)/t27-,28+,29+,30-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-ta...

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C]


(Human immunodeficiency virus type 1)		BDBM27577
PNG
(5-[(3-ethyl-5-fluoro-1H-indazol-4-yl)oxy]benzene-1...)
Show SMILES CCc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H11FN4O/c1-2-14-16-15(22-21-14)4-3-13(18)17(16)23-12-6-10(8-19)5-11(7-12)9-20/h3-7H,2H2,1H3,(H,21,22)
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n/an/a 32n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C]


(Human immunodeficiency virus type 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 40n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27579
PNG
(AG 1549 | CPV | Capravirine | {5-[(3,5-dichlorophe...)
Show SMILES CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
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n/an/a 47n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27576
PNG
(5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-...)
Show SMILES Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
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n/an/a 50n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C]


(Human immunodeficiency virus type 1)		BDBM27579
PNG
(AG 1549 | CPV | Capravirine | {5-[(3,5-dichlorophe...)
Show SMILES CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
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n/an/a 61n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027,K691N]/[588-1147,K690N]


(Human immunodeficiency virus type 1)		BDBM27579
PNG
(AG 1549 | CPV | Capravirine | {5-[(3,5-dichlorophe...)
Show SMILES CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
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n/an/a 68n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27578
PNG
(5-{[7-(hydroxymethyl)-3-methyl-1H-indazol-4-yl]oxy...)
Show SMILES Cc1n[nH]c2c(CO)ccc(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H12N4O2/c1-10-16-15(3-2-13(9-22)17(16)21-20-10)23-14-5-11(7-18)4-12(6-14)8-19/h2-6,22H,9H2,1H3,(H,20,21)
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n/an/a 71n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27572
PNG
(5-[(3-ethyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarb...)
Show SMILES CCc1n[nH]c2cccc(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H12N4O/c1-2-14-17-15(21-20-14)4-3-5-16(17)22-13-7-11(9-18)6-12(8-13)10-19/h3-8H,2H2,1H3,(H,20,21)
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n/an/a 112n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50483552
PNG
(Lersivirine | UK-453061)
Show SMILES CCc1nn(CCO)c(CC)c1Oc1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
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n/an/a 118n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase activity by primer extension assay

Antimicrob Agents Chemother 54: 4451-63 (2010)


Article DOI: 10.1128/AAC.01455-09
BindingDB Entry DOI: 10.7270/Q2WQ06MG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1127,Y768C]/[588-1147,Y768C]


(Human immunodeficiency virus type 1)		BDBM27576
PNG
(5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-...)
Show SMILES Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
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n/an/a 145n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027,K691N]/[588-1147,K690N]


(Human immunodeficiency virus type 1)		BDBM27577
PNG
(5-[(3-ethyl-5-fluoro-1H-indazol-4-yl)oxy]benzene-1...)
Show SMILES CCc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H11FN4O/c1-2-14-16-15(22-21-14)4-3-13(18)17(16)23-12-6-10(8-19)5-11(7-12)9-20/h3-7H,2H2,1H3,(H,21,22)
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n/an/a 183n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50483552
PNG
(Lersivirine | UK-453061)
Show SMILES CCc1nn(CCO)c(CC)c1Oc1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
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n/an/a 215n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 reverse transcriptase K103N mutant activity by primer extension assay

Antimicrob Agents Chemother 54: 4451-63 (2010)


Article DOI: 10.1128/AAC.01455-09
BindingDB Entry DOI: 10.7270/Q2WQ06MG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27571
PNG
(5-[(3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicar...)
Show SMILES Cc1n[nH]c2cccc(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C16H10N4O/c1-10-16-14(20-19-10)3-2-4-15(16)21-13-6-11(8-17)5-12(7-13)9-18/h2-7H,1H3,(H,19,20)
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n/an/a 332n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N]/[588-1147,K690N]


(Human immunodeficiency virus type 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 364n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027,K691N]/[588-1147,K690N]


(Human immunodeficiency virus type 1)		BDBM27576
PNG
(5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-...)
Show SMILES Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
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n/an/a 384n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27575
PNG
(5-[(5-chloro-3-methyl-1H-indazol-4-yl)oxy]benzene-...)
Show SMILES Cc1n[nH]c2ccc(Cl)c(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C16H9ClN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
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n/an/a 399n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 414n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 reverse transcriptase K103N mutant activity by primer extension assay

Antimicrob Agents Chemother 54: 4451-63 (2010)


Article DOI: 10.1128/AAC.01455-09
BindingDB Entry DOI: 10.7270/Q2WQ06MG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334970
PNG
(CHEMBL1649929 | endo-N-((S)-1-(3-fluorophenyl)-3-(...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CN(CCc12)c1cnccn1)c1cccc(F)c1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C29H36FN7O/c1-19-33-27-18-35(29-17-31-10-11-32-29)12-9-28(27)37(19)25-15-23-6-7-24(16-25)36(23)13-8-26(34-20(2)38)21-4-3-5-22(30)14-21/h3-5,10-11,14,17,23-26H,6-9,12-13,15-16,18H2,1-2H3,(H,34,38)/t23-,24+,25+,26-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N]/[588-1147,K690N]


(Human immunodeficiency virus type 1)		BDBM27578
PNG
(5-{[7-(hydroxymethyl)-3-methyl-1H-indazol-4-yl]oxy...)
Show SMILES Cc1n[nH]c2c(CO)ccc(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H12N4O2/c1-10-16-15(3-2-13(9-22)17(16)21-20-10)23-14-5-11(7-18)4-12(6-14)8-19/h2-6,22H,9H2,1H3,(H,20,21)
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n/an/a 1.27E+3n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334971
PNG
(CHEMBL1649913 | endo-N-((S)-3-(3-(2-methyl-1H-benz...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2ccccc12)c1ccccc1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C26H32N4O/c1-18-27-25-10-6-7-11-26(25)30(18)23-16-21-12-13-22(17-23)29(21)15-14-24(28-19(2)31)20-8-4-3-5-9-20/h3-11,21-24H,12-17H2,1-2H3,(H,28,31)/t21-,22+,23+,24-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27574
PNG
(5-{[3-(methoxymethyl)-1H-indazol-4-yl]oxy}benzene-...)
Show SMILES COCc1n[nH]c2cccc(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H12N4O2/c1-22-10-15-17-14(20-21-15)3-2-4-16(17)23-13-6-11(8-18)5-12(7-13)9-19/h2-7H,10H2,1H3,(H,20,21)
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n/an/a 1.67E+3n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334968
PNG
(CHEMBL1649910 | Methyl 1-endo-{8-[(3S)-3-(Acetamid...)
Show SMILES COC(=O)N1CCc2c(C1)nc(C)n2[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1 |r,THB:22:21:15.14.20:17.18|
Show InChI InChI=1S/C27H36FN5O3/c1-17-29-25-16-31(27(35)36-3)11-10-26(25)33(17)23-14-21-7-8-22(15-23)32(21)12-9-24(30-18(2)34)19-5-4-6-20(28)13-19/h4-6,13,21-24H,7-12,14-16H2,1-3H3,(H,30,34)/t21-,22+,23+,24-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334972
PNG
(CHEMBL1649912 | endo-4,4-difluoro-N-((S)-3-(3-(5-i...)
Show SMILES CC(C)c1nc(C)nn1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,THB:17:16:10.9.15:12.13|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-32-20(3)34-36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)33-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,33,37)/t23-,24+,25+,26-/m0/s1
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n/an/a 4.23E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334967
PNG
(CHEMBL1649911 | endo-N-((S)-3-(3-(5-acetyl-2-methy...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CN(CCc12)C(C)=O)c1cccc(F)c1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C27H36FN5O2/c1-17-29-26-16-31(19(3)35)11-10-27(26)33(17)24-14-22-7-8-23(15-24)32(22)12-9-25(30-18(2)34)20-5-4-6-21(28)13-20/h4-6,13,22-25H,7-12,14-16H2,1-3H3,(H,30,34)/t22-,23+,24+,25-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334966
PNG
(CHEMBL1649930 | endo-N-((S)-1-(3-fluorophenyl)-3-(...)
Show SMILES CCC(=O)N1CCc2c(C1)nc(C)n2[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1 |r,THB:22:21:15.14.20:17.18|
Show InChI InChI=1S/C28H38FN5O2/c1-4-28(36)32-12-11-27-26(17-32)30-18(2)34(27)24-15-22-8-9-23(16-24)33(22)13-10-25(31-19(3)35)20-6-5-7-21(29)14-20/h5-7,14,22-25H,4,8-13,15-17H2,1-3H3,(H,31,35)/t22-,23+,24+,25-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334963
PNG
(CHEMBL1649933 | endo-N-((S)-1-(3-fluorophenyl)-3-(...)
Show SMILES CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nc2CN(CCc12)C(=O)C(C)(C)C)c1cccc(F)c1 |r,THB:6:7:14.13.12:9.10|
Show InChI InChI=1S/C30H42FN5O2/c1-19-32-27-18-34(29(38)30(3,4)5)13-12-28(27)36(19)25-16-23-9-10-24(17-25)35(23)14-11-26(33-20(2)37)21-7-6-8-22(31)15-21/h6-8,15,23-26H,9-14,16-18H2,1-5H3,(H,33,37)/t23-,24+,25+,26-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334965
PNG
(CHEMBL1649932 | endo-N-((S)-3-(3-(5-butyryl-2-meth...)
Show SMILES CCCC(=O)N1CCc2c(C1)nc(C)n2[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1 |r,THB:23:22:16.15.21:18.19|
Show InChI InChI=1S/C29H40FN5O2/c1-4-6-29(37)33-13-12-28-27(18-33)31-19(2)35(28)25-16-23-9-10-24(17-25)34(23)14-11-26(32-20(3)36)21-7-5-8-22(30)15-21/h5,7-8,15,23-26H,4,6,9-14,16-18H2,1-3H3,(H,32,36)/t23-,24+,25+,26-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334964
PNG
(CHEMBL1649931 | N-{(1S)-3-[3-endo-(5-Isobutyryl-2-...)
Show SMILES CC(C)C(=O)N1CCc2c(C1)nc(C)n2[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1 |r,THB:23:22:16.15.21:18.19|
Show InChI InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25+,26-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells

J Med Chem 54: 67-77 (2011)


Article DOI: 10.1021/jm100978n
BindingDB Entry DOI: 10.7270/Q2RV0PNV
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27573
PNG
(5-({3-[(methylamino)methyl]-1H-indazol-4-yl}oxy)be...)
Show SMILES CNCc1n[nH]c2cccc(Oc3cc(cc(c3)C#N)C#N)c12
Show InChI InChI=1S/C17H13N5O/c1-20-10-15-17-14(21-22-15)3-2-4-16(17)23-13-6-11(8-18)5-12(7-13)9-19/h2-7,20H,10H2,1H3,(H,21,22)
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n/an/a>3.00E+4n/an/an/an/a7.837



Pfizer



Assay Description
The inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme was measured using a primer extension assay. Th...

J Med Chem 52: 1219-23 (2009)


Article DOI: 10.1021/jm801322h
BindingDB Entry DOI: 10.7270/Q2707ZRW
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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