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Compile Data Set for Download or QSAR

Found 2870 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 integrase'   
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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 0.5n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294814
PNG
(US10112899, Example 285)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cc(F)ccc1F |r,wD:23.27,(3.62,-2.17,;2.29,-1.4,;.95,-2.17,;.63,-3.68,;-.9,-3.84,;-1.52,-2.43,;-.38,-1.4,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;6.29,2.45,;4.95,4.76,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;-1.67,-5.17,;-.9,-6.51,;-3.21,-5.17,;-3.98,-3.84,;-5.52,-3.84,;-6.29,-2.5,;-6.29,-5.17,;-5.52,-6.51,;-3.98,-6.51,;-3.21,-7.84,)|
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50176113
PNG
((Z)-4-[1-(4-Fluoro-benzyl)-1H-indol-3-yl]-2-hydrox...)
Show SMILES OC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C19H14FNO4/c20-13-7-5-12(6-8-13)10-21-11-15(14-3-1-2-4-16(14)21)17(22)9-18(23)19(24)25/h1-8,11H,9-10H2,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the overall HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294851
PNG
(US10112899, Example 321)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2ccc3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1 |r,wD:22.26,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;3.41,5.43,;4.75,3.12,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;-.9,-5.84,)|
PDB
MMDB

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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294706
PNG
(US10112899, Example 184)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccccn1 |r,wD:23.27,(3.62,-2.84,;2.29,-2.07,;.95,-2.84,;.63,-4.34,;-.9,-4.51,;-1.52,-3.1,;-.38,-2.07,;-.38,-.53,;-1.71,.24,;.95,.24,;.95,1.78,;2.29,2.55,;2.29,4.09,;3.62,4.86,;.95,4.86,;.95,6.4,;-.38,7.17,;-1.71,6.4,;-1.71,4.86,;-.38,4.09,;-.38,2.55,;-1.71,1.78,;2.29,-.53,;3.62,.24,;3.62,1.78,;4.95,2.55,;4.95,4.09,;6.29,1.78,;6.29,3.32,;4.95,-.53,;6.29,.24,;4.95,-2.07,;-1.67,-5.84,;-.9,-7.17,;-3.21,-5.84,;-3.98,-4.51,;-5.52,-4.51,;-6.29,-5.84,;-5.52,-7.17,;-3.98,-7.17,)|
PDB
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UniProtKB/TrEMBL

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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294708
PNG
(US10112899, Example 186)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccc(F)c(F)c1 |r,wD:23.27,(4.39,-2.84,;3.06,-2.07,;1.72,-2.84,;1.4,-4.34,;-.13,-4.51,;-.75,-3.1,;.39,-2.07,;.39,-.53,;-.94,.24,;1.72,.24,;1.72,1.78,;3.06,2.55,;3.06,4.09,;4.39,4.86,;1.72,4.86,;1.72,6.4,;.39,7.17,;-.94,6.4,;-.94,4.86,;.39,4.09,;.39,2.55,;-.94,1.78,;3.06,-.53,;4.39,.24,;4.39,1.78,;5.72,2.55,;5.72,4.09,;7.06,1.78,;7.06,3.32,;5.72,-.53,;7.06,.24,;5.72,-2.07,;-.9,-5.84,;-.13,-7.17,;-2.44,-5.84,;-3.21,-7.17,;-4.75,-7.17,;-5.52,-5.84,;-7.06,-5.84,;-4.75,-4.51,;-5.52,-3.17,;-3.21,-4.51,)|
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294714
PNG
(US10112899, Example 191)
Show SMILES Cc1cc(C)cc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-6.29,-2.5,;-5.52,-3.84,;-6.29,-5.17,;-5.52,-6.51,;-6.29,-7.84,;-3.98,-6.51,;-3.21,-5.17,;-3.98,-3.84,;-1.67,-5.17,;-.9,-6.51,;-.9,-3.84,;.63,-3.68,;.95,-2.17,;-.38,-1.4,;-1.52,-2.43,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;2.29,-1.4,;3.62,-2.17,)|
PDB
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294719
PNG
(US10112899, Example 196)
Show SMILES COc1ccc(cc1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-7.44,-4.51,;-6.67,-5.84,;-5.13,-5.84,;-4.36,-4.51,;-2.82,-4.51,;-2.05,-5.84,;-2.82,-7.17,;-4.36,-7.17,;-.51,-5.84,;.26,-7.17,;.26,-4.51,;1.79,-4.34,;2.11,-2.84,;.77,-2.07,;-.37,-3.1,;.77,-.53,;-.56,.24,;2.11,.24,;2.11,1.78,;3.44,2.55,;3.44,4.09,;4.78,4.86,;2.11,4.86,;2.11,6.4,;.77,7.17,;-.56,6.4,;-.56,4.86,;.77,4.09,;.77,2.55,;-.56,1.78,;3.44,-.53,;4.78,.24,;4.78,1.78,;6.11,2.55,;6.11,4.09,;7.44,1.78,;7.44,3.32,;6.11,-.53,;7.44,.24,;6.11,-2.07,;3.44,-2.07,;4.78,-2.84,)|
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294738
PNG
((S)-2-(tert-butoxy)-2-((M)-6-(8-fluoro-5-methylchr...)
Show SMILES C[C@H]1CCCN1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wU:1.0,wD:29.33,(-4.16,-7.82,;-4.56,-6.33,;-5.97,-5.71,;-5.81,-4.18,;-4.3,-3.86,;-3.53,-5.19,;-1.99,-5.19,;-1.22,-6.52,;-1.22,-3.86,;.31,-3.69,;.63,-2.19,;-.7,-1.42,;-1.85,-2.45,;-.7,.12,;-2.04,.89,;.63,.89,;.63,2.43,;1.97,3.2,;1.97,4.74,;3.3,5.51,;.63,5.51,;.63,7.05,;-.7,7.82,;-2.04,7.05,;-2.04,5.51,;-.7,4.74,;-.7,3.2,;-2.04,2.43,;1.97,.12,;3.3,.89,;3.3,2.43,;4.63,3.2,;5.97,3.97,;4.63,4.74,;5.97,2.43,;4.63,.12,;5.97,.89,;4.63,-1.42,;1.97,-1.42,;3.3,-2.19,)|
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294657
PNG
((S)-2-(tert-butoxy)-2-((R)-2-(5-fluoro-2-methylben...)
Show SMILES Cc1ccc(F)cc1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-3.21,-7.84,;-3.98,-6.51,;-5.52,-6.51,;-6.29,-5.17,;-5.52,-3.84,;-6.29,-2.5,;-3.98,-3.84,;-3.21,-5.17,;-1.67,-5.17,;-.9,-6.51,;-.9,-3.84,;.63,-3.68,;.95,-2.17,;-.38,-1.4,;-1.52,-2.43,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;2.29,-1.4,;3.62,-2.17,)|
PDB
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294658
PNG
(US10112899, Example 137)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)C1CCCCC1 |r,wD:23.27,(3.62,-2.84,;2.29,-2.07,;.95,-2.84,;.63,-4.34,;-.9,-4.51,;-1.52,-3.1,;-.38,-2.07,;-.38,-.53,;-1.71,.24,;.95,.24,;.95,1.78,;2.29,2.55,;2.29,4.09,;3.62,4.86,;.95,4.86,;.95,6.4,;-.38,7.17,;-1.71,6.4,;-1.71,4.86,;-.38,4.09,;-.38,2.55,;-1.71,1.78,;2.29,-.53,;3.62,.24,;3.62,1.78,;4.95,2.55,;4.95,4.09,;6.29,1.78,;6.29,3.32,;4.95,-.53,;6.29,.24,;4.95,-2.07,;-1.67,-5.84,;-.9,-7.17,;-3.21,-5.84,;-3.98,-4.51,;-5.52,-4.51,;-6.29,-5.84,;-5.52,-7.17,;-3.98,-7.17,)|
PDB
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294659
PNG
(US10112899, Example 138)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc2OCOc12 |r,wD:23.27,(3.62,-1.65,;2.29,-.88,;.95,-1.65,;.63,-3.16,;-.9,-3.32,;-1.52,-1.91,;-.38,-.88,;-.38,.66,;-1.71,1.43,;.95,1.43,;.95,2.97,;2.29,3.74,;2.29,5.28,;3.62,6.05,;.95,6.05,;.95,7.59,;-.38,8.36,;-1.71,7.59,;-1.71,6.05,;-.38,5.28,;-.38,3.74,;-1.71,2.97,;2.29,.66,;3.62,1.43,;3.62,2.97,;4.95,3.74,;4.95,5.28,;6.29,2.97,;6.29,4.51,;4.95,.66,;6.29,1.43,;4.95,-.88,;-1.67,-4.65,;-.9,-5.99,;-3.21,-4.65,;-3.98,-3.32,;-5.52,-3.32,;-6.29,-4.65,;-5.52,-5.99,;-5.99,-7.45,;-4.75,-8.36,;-3.5,-7.45,;-3.98,-5.99,)|
PDB
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294661
PNG
(US10112899, Example 140)
Show SMILES COc1cc(F)cc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:32.36,(2.24,-5.17,;1.47,-6.51,;-.07,-6.51,;-.9,-7.84,;-2.44,-7.84,;-3.21,-9.17,;-3.21,-6.51,;-2.44,-5.17,;-.9,-5.17,;-3.21,-3.84,;-4.75,-3.84,;-2.44,-2.5,;-.91,-2.34,;-.59,-.84,;-1.92,-.07,;-3.06,-1.1,;-1.92,1.47,;-3.25,2.24,;-.59,2.24,;-.59,3.78,;.75,4.55,;.75,6.09,;2.08,6.86,;-.59,6.86,;-.59,8.4,;-1.92,9.17,;-3.25,8.4,;-3.25,6.86,;-1.92,6.09,;-1.92,4.55,;-3.25,3.78,;.75,1.47,;2.08,2.24,;2.08,3.78,;3.41,4.55,;3.41,6.09,;4.75,3.78,;4.75,5.32,;3.41,1.47,;4.75,2.24,;3.41,-.07,;.75,-.07,;2.08,-.84,)|
PDB
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n/an/a 2n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294666
PNG
(US10112899, Example 145)
Show SMILES Cc1cc(ccc1F)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-3.21,-9.17,;-2.44,-7.84,;-3.21,-6.51,;-2.44,-5.17,;-.9,-5.17,;-.13,-6.51,;-.9,-7.84,;-.13,-9.17,;-3.21,-3.84,;-4.75,-3.84,;-2.44,-2.5,;-.91,-2.34,;-.59,-.84,;-1.92,-.07,;-3.06,-1.1,;-1.92,1.47,;-3.25,2.24,;-.59,2.24,;-.59,3.78,;.75,4.55,;.75,6.09,;2.08,6.86,;-.59,6.86,;-.59,8.4,;-1.92,9.17,;-3.25,8.4,;-3.25,6.86,;-1.92,6.09,;-1.92,4.55,;-3.25,3.78,;.75,1.47,;2.08,2.24,;2.08,3.78,;3.41,4.55,;3.41,6.09,;4.75,3.78,;4.75,5.32,;3.41,1.47,;4.75,2.24,;3.41,-.07,;.75,-.07,;2.08,-.84,)|
PDB
MMDB

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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294670
PNG
(US10112899, Example 149)
Show SMILES Cc1cccc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:30.34,(-3.21,-9.17,;-2.44,-7.84,;-.9,-7.84,;-.13,-6.51,;-.9,-5.17,;-2.44,-5.17,;-3.21,-6.51,;-3.21,-3.84,;-4.75,-3.84,;-2.44,-2.5,;-.91,-2.34,;-.59,-.84,;-1.92,-.07,;-3.06,-1.1,;-1.92,1.47,;-3.25,2.24,;-.59,2.24,;-.59,3.78,;.75,4.55,;.75,6.09,;2.08,6.86,;-.59,6.86,;-.59,8.4,;-1.92,9.17,;-3.25,8.4,;-3.25,6.86,;-1.92,6.09,;-1.92,4.55,;-3.25,3.78,;.75,1.47,;2.08,2.24,;2.08,3.78,;3.41,4.55,;3.41,6.09,;4.75,3.78,;4.75,5.32,;3.41,1.47,;4.75,2.24,;3.41,-.07,;.75,-.07,;2.08,-.84,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294673
PNG
(US10112899, Example 152)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc2CCOc12 |r,wD:23.27,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;2.08,6.2,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;3.41,5.43,;4.75,3.12,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;1.38,-6.85,;1.54,-5.32,;.13,-4.69,;-.9,-5.84,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294679
PNG
(US10112899, Example 158)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccccc1 |r,wD:23.27,(3.62,-2.84,;2.29,-2.07,;.95,-2.84,;.63,-4.34,;-.9,-4.51,;-1.52,-3.1,;-.38,-2.07,;-.38,-.53,;-1.71,.24,;.95,.24,;.95,1.78,;2.29,2.55,;2.29,4.09,;3.62,4.86,;.95,4.86,;.95,6.4,;-.38,7.17,;-1.71,6.4,;-1.71,4.86,;-.38,4.09,;-.38,2.55,;-1.71,1.78,;2.29,-.53,;3.62,.24,;3.62,1.78,;4.95,2.55,;4.95,4.09,;6.29,1.78,;6.29,3.32,;4.95,-.53,;6.29,.24,;4.95,-2.07,;-1.67,-5.84,;-.9,-7.17,;-3.21,-5.84,;-3.98,-4.51,;-5.52,-4.51,;-6.29,-5.84,;-5.52,-7.17,;-3.98,-7.17,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294680
PNG
(US10112899, Example 159)
Show SMILES COc1cccc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-7.06,-3.17,;-5.52,-3.17,;-4.75,-4.51,;-5.52,-5.84,;-4.75,-7.17,;-3.21,-7.17,;-2.44,-5.84,;-3.21,-4.51,;-.9,-5.84,;-.13,-7.17,;-.13,-4.51,;1.4,-4.34,;1.72,-2.84,;.39,-2.07,;-.75,-3.1,;.39,-.53,;-.94,.24,;1.72,.24,;1.72,1.78,;3.06,2.55,;3.06,4.09,;4.39,4.86,;1.72,4.86,;1.72,6.4,;.39,7.17,;-.94,6.4,;-.94,4.86,;.39,4.09,;.39,2.55,;-.94,1.78,;3.06,-.53,;4.39,.24,;4.39,1.78,;5.72,2.55,;5.72,4.09,;7.06,1.78,;7.06,3.32,;5.72,-.53,;7.06,.24,;5.72,-2.07,;3.06,-2.07,;4.39,-2.84,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294683
PNG
(US10112899, Example 162)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc2OC(F)(F)Oc12 |r,wD:23.27,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;2.08,6.2,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;3.41,5.43,;4.75,3.12,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;1.38,-6.85,;1.54,-5.32,;3.08,-5.32,;1.94,-3.83,;.13,-4.69,;-.9,-5.84,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294691
PNG
(US10112899, Example 169)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc2ccoc12 |r,wD:23.27,(3.62,-2.84,;2.29,-2.07,;.95,-2.84,;.63,-4.34,;-.9,-4.51,;-1.52,-3.1,;-.38,-2.07,;-.38,-.53,;-1.71,.24,;.95,.24,;.95,1.78,;2.29,2.55,;2.29,4.09,;3.62,4.86,;.95,4.86,;.95,6.4,;-.38,7.17,;-1.71,6.4,;-1.71,4.86,;-.38,4.09,;-.38,2.55,;-1.71,1.78,;2.29,-.53,;3.62,.24,;3.62,1.78,;4.95,2.55,;4.95,4.09,;6.29,1.78,;6.29,3.32,;4.95,-.53,;6.29,.24,;4.95,-2.07,;-1.67,-5.84,;-.9,-7.17,;-3.21,-5.84,;-3.98,-7.17,;-5.52,-7.17,;-6.29,-5.84,;-5.52,-4.51,;-5.99,-3.04,;-4.75,-2.14,;-3.5,-3.04,;-3.98,-4.51,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294692
PNG
(US10112899, Example 170)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cc(F)cc(F)c1 |r,wD:23.27,(3.62,-2.17,;2.29,-1.4,;.95,-2.17,;.63,-3.68,;-.9,-3.84,;-1.52,-2.43,;-.38,-1.4,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;-1.67,-5.17,;-.9,-6.51,;-3.21,-5.17,;-3.98,-3.84,;-5.52,-3.84,;-6.29,-2.5,;-6.29,-5.17,;-5.52,-6.51,;-6.29,-7.84,;-3.98,-6.51,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294693
PNG
(US10112899, Example 171)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccc(F)c(Cl)c1 |r,wD:23.27,(4.39,-2.84,;3.06,-2.07,;1.72,-2.84,;1.4,-4.34,;-.13,-4.51,;-.75,-3.1,;.39,-2.07,;.39,-.53,;-.94,.24,;1.72,.24,;1.72,1.78,;3.06,2.55,;3.06,4.09,;4.39,4.86,;1.72,4.86,;1.72,6.4,;.39,7.17,;-.94,6.4,;-.94,4.86,;.39,4.09,;.39,2.55,;-.94,1.78,;3.06,-.53,;4.39,.24,;4.39,1.78,;5.72,2.55,;5.72,4.09,;7.06,1.78,;7.06,3.32,;5.72,-.53,;7.06,.24,;5.72,-2.07,;-.9,-5.84,;-.13,-7.17,;-2.44,-5.84,;-3.21,-7.17,;-4.75,-7.17,;-5.52,-5.84,;-7.06,-5.84,;-4.75,-4.51,;-5.52,-3.17,;-3.21,-4.51,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294657
PNG
((S)-2-(tert-butoxy)-2-((R)-2-(5-fluoro-2-methylben...)
Show SMILES Cc1ccc(F)cc1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-3.21,-7.84,;-3.98,-6.51,;-5.52,-6.51,;-6.29,-5.17,;-5.52,-3.84,;-6.29,-2.5,;-3.98,-3.84,;-3.21,-5.17,;-1.67,-5.17,;-.9,-6.51,;-.9,-3.84,;.63,-3.68,;.95,-2.17,;-.38,-1.4,;-1.52,-2.43,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;2.29,-1.4,;3.62,-2.17,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294700
PNG
(US10112899, Example 178)
Show SMILES Cc1cc(F)cc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-6.29,-7.84,;-5.52,-6.51,;-6.29,-5.17,;-5.52,-3.84,;-6.29,-2.5,;-3.98,-3.84,;-3.21,-5.17,;-3.98,-6.51,;-1.67,-5.17,;-.9,-6.51,;-.9,-3.84,;.63,-3.68,;.95,-2.17,;-.38,-1.4,;-1.52,-2.43,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;2.29,-1.4,;3.62,-2.17,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294622
PNG
((S)-2-(tert-butoxy)-2-((R)-2-(3,3-difluoropiperidi...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCC(F)(F)C1 |r,wD:23.27,(3.9,-2.84,;2.57,-2.07,;1.24,-2.84,;.92,-4.34,;-.62,-4.51,;-1.24,-3.1,;-.1,-2.07,;-.1,-.53,;-1.43,.24,;1.24,.24,;1.24,1.78,;2.57,2.55,;2.57,4.09,;3.9,4.86,;1.24,4.86,;1.24,6.4,;-.1,7.17,;-1.43,6.4,;-1.43,4.86,;-.1,4.09,;-.1,2.55,;-1.43,1.78,;2.57,-.53,;3.9,.24,;3.9,1.78,;5.24,2.55,;6.57,1.78,;5.24,4.09,;6.57,3.32,;5.24,-.53,;6.57,.24,;5.24,-2.07,;-1.39,-5.84,;-.62,-7.17,;-2.93,-5.84,;-3.7,-7.17,;-5.24,-7.17,;-6.01,-5.84,;-5.24,-4.51,;-5.24,-2.97,;-6.57,-3.74,;-3.7,-4.51,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294623
PNG
(US10112899, Example 103)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc(F)c1 |r,wD:23.27,(3.62,-2.17,;2.29,-1.4,;.95,-2.17,;.63,-3.68,;-.9,-3.84,;-1.52,-2.43,;-.38,-1.4,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;6.29,2.45,;4.95,4.76,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;-1.67,-5.17,;-.9,-6.51,;-3.21,-5.17,;-3.98,-3.84,;-5.52,-3.84,;-6.29,-5.17,;-5.52,-6.51,;-6.29,-7.84,;-3.98,-6.51,)|
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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294624
PNG
((S)-2-(tert-butoxy)-2-((M)-2-(3,3-dimethylbutanoyl...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)CC(C)(C)C |r,wD:23.27,(3.24,-2.17,;1.9,-1.4,;.57,-2.17,;.25,-3.68,;-1.28,-3.84,;-1.91,-2.43,;-.77,-1.4,;-.77,.14,;-2.1,.91,;.57,.91,;.57,2.45,;1.9,3.22,;1.9,4.76,;3.24,5.53,;.57,5.53,;.57,7.07,;-.77,7.84,;-2.1,7.07,;-2.1,5.53,;-.77,4.76,;-.77,3.22,;-2.1,2.45,;1.9,.14,;3.24,.91,;3.24,2.45,;4.57,3.22,;5.9,2.45,;4.57,4.76,;5.9,3.99,;4.57,.14,;5.9,.91,;4.57,-1.4,;-2.05,-5.17,;-1.28,-6.51,;-3.59,-5.17,;-4.36,-6.51,;-5.9,-6.51,;-3.59,-7.84,;-5.13,-7.84,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294834
PNG
(US10112899, Example 305)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2ccc3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc(F)c1 |r,wD:22.26,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;3.41,5.43,;4.75,3.12,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;1.41,-7.17,;-.9,-5.84,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 2.5n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit the HIV-1 integrase strand transfer


J Med Chem 48: 7084-8 (2005)


Article DOI: 10.1021/jm050549e
BindingDB Entry DOI: 10.7270/Q27W6BR1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294847
PNG
(US10112899, Example 317)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1 |r|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294621
PNG
((2S)-2-(tert-butoxy)-2-(6-(M)-(8-fluoro-5-methylch...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1 |r,wD:23.27,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;2.08,6.2,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;4.75,3.12,;3.41,5.43,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;-.9,-5.84,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294709
PNG
(US10112899, Example 187)
Show SMILES COc1ccc(cc1F)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:32.36,(-7.44,-4.51,;-6.67,-5.84,;-5.13,-5.84,;-4.36,-7.17,;-2.82,-7.17,;-2.05,-5.84,;-2.82,-4.51,;-4.36,-4.51,;-5.13,-3.17,;-.51,-5.84,;.26,-7.17,;.26,-4.51,;1.79,-4.34,;2.11,-2.84,;.77,-2.07,;-.37,-3.1,;.77,-.53,;-.56,.24,;2.11,.24,;2.11,1.78,;3.44,2.55,;3.44,4.09,;4.78,4.86,;2.11,4.86,;2.11,6.4,;.77,7.17,;-.56,6.4,;-.56,4.86,;.77,4.09,;.77,2.55,;-.56,1.78,;3.44,-.53,;4.78,.24,;4.78,1.78,;6.11,2.55,;6.11,4.09,;7.44,1.78,;7.44,3.32,;6.11,-.53,;7.44,.24,;6.11,-2.07,;3.44,-2.07,;4.78,-2.84,)|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294718
PNG
(US10112899, Example 195)
Show SMILES COc1c(F)cccc1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:32.36,(-3.98,-8.51,;-3.21,-7.17,;-3.98,-5.84,;-5.52,-5.84,;-6.29,-7.17,;-6.29,-4.51,;-5.52,-3.17,;-3.98,-3.17,;-3.21,-4.51,;-1.67,-4.51,;-.9,-5.84,;-.9,-3.17,;.63,-3.01,;.95,-1.5,;-.38,-.73,;-1.52,-1.76,;-.38,.81,;-1.71,1.58,;.95,1.58,;.95,3.12,;2.29,3.89,;2.29,5.43,;3.62,6.2,;.95,6.2,;.95,7.74,;-.38,8.51,;-1.71,7.74,;-1.71,6.2,;-.38,5.43,;-.38,3.89,;-1.71,3.12,;2.29,.81,;3.62,1.58,;3.62,3.12,;4.95,3.89,;4.95,5.43,;6.29,3.12,;6.29,4.66,;4.95,.81,;6.29,1.58,;4.95,-.73,;2.29,-.73,;3.62,-1.5,)|
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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294739
PNG
((S)-2-(tert-butoxy)-2-((M)-2-(4,4-difluoropiperidi...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCC(F)(F)CC1 |r,wD:23.27,(4.29,-2.84,;2.95,-2.07,;1.62,-2.84,;1.3,-4.34,;-.23,-4.51,;-.86,-3.1,;.29,-2.07,;.29,-.53,;-1.05,.24,;1.62,.24,;1.62,1.78,;2.95,2.55,;2.95,4.09,;4.29,4.86,;1.62,4.86,;1.62,6.4,;.29,7.17,;-1.05,6.4,;-1.05,4.86,;.29,4.09,;.29,2.55,;-1.05,1.78,;2.95,-.53,;4.29,.24,;4.29,1.78,;5.62,2.55,;6.96,3.32,;5.62,4.09,;6.96,1.78,;5.62,-.53,;6.96,.24,;5.62,-2.07,;-1,-5.84,;-.23,-7.17,;-2.54,-5.84,;-3.31,-4.51,;-4.85,-4.51,;-5.62,-5.84,;-6.96,-6.61,;-6.96,-5.07,;-4.85,-7.17,;-3.31,-7.17,)|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294740
PNG
((S)-2-(tert-butoxy)-2-((M)-2-(3,3-dimethylpyrrolid...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCC(C)(C)C1 |r,wD:23.27,(4.07,-2.58,;2.74,-1.81,;1.4,-2.58,;1.08,-4.09,;-.45,-4.25,;-1.08,-2.84,;.07,-1.81,;.07,-.27,;-1.27,.5,;1.4,.5,;1.4,2.04,;2.74,2.81,;2.74,4.35,;4.07,5.12,;1.4,5.12,;1.4,6.66,;.07,7.43,;-1.27,6.66,;-1.27,5.12,;.07,4.35,;.07,2.81,;-1.27,2.04,;2.74,-.27,;4.07,.5,;4.07,2.04,;5.4,2.81,;6.74,3.58,;5.4,4.35,;6.74,2.04,;5.4,-.27,;6.74,.5,;5.4,-1.81,;-1.22,-5.58,;-.45,-6.91,;-2.76,-5.58,;-3.53,-4.25,;-5.04,-4.57,;-5.2,-6.1,;-6.74,-6.1,;-5.97,-7.43,;-3.79,-6.72,)|
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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294779
PNG
(US10112899, Example 251)
Show SMILES COc1cc(ccc1F)C(=O)N1Cc2c(C1)c(C)c(-c1ccc(C)cc1)c([C@H](OC(C)(C)C)C(O)=O)c2C |r|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294640
PNG
(US10112899, Example 119)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cc(F)cc(F)c1 |r|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294641
PNG
(US10112899, Example 120)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc(F)c1F |r|
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ViiV HEALTHCARE UK LIMITED

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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294643
PNG
(US10112899, Example 122)
Show SMILES COc1cc(F)cc(c1)C(=O)N1Cc2c(C1)c(C)c(-c1ccc(C)cc1)c([C@H](OC(C)(C)C)C(O)=O)c2C |r|
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ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294667
PNG
(US10112899, Example 146)
Show SMILES Cc1ccccc1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:30.34,(-4.75,-7.17,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;-.9,-5.84,;-2.44,-5.84,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-3.17,;-.91,-3.01,;-.59,-1.5,;-1.92,-.73,;-3.06,-1.76,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;2.08,6.2,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;3.41,5.43,;4.75,3.12,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;.75,-.73,;2.08,-1.5,)|
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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294677
PNG
(US10112899, Example 156)
Show SMILES COc1cc(ccc1C)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:32.36,(-7.06,-3.17,;-5.52,-3.17,;-4.75,-4.51,;-3.21,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-4.75,-7.17,;-5.52,-5.84,;-7.06,-5.84,;-.9,-5.84,;-.13,-7.17,;-.13,-4.51,;1.4,-4.34,;1.72,-2.84,;.39,-2.07,;-.75,-3.1,;.39,-.53,;-.94,.24,;1.72,.24,;1.72,1.78,;3.06,2.55,;3.06,4.09,;4.39,4.86,;1.72,4.86,;1.72,6.4,;.39,7.17,;-.94,6.4,;-.94,4.86,;.39,4.09,;.39,2.55,;-.94,1.78,;3.06,-.53,;4.39,.24,;4.39,1.78,;5.72,2.55,;5.72,4.09,;7.06,1.78,;7.06,3.32,;5.72,-.53,;7.06,.24,;5.72,-2.07,;3.06,-2.07,;4.39,-2.84,)|
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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294678
PNG
(US10112899, Example 157)
Show SMILES Cc1ccc(C)c(c1)C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:31.35,(-6.29,-2.5,;-5.52,-3.84,;-6.29,-5.17,;-5.52,-6.51,;-3.98,-6.51,;-3.21,-7.84,;-3.21,-5.17,;-3.98,-3.84,;-1.67,-5.17,;-.9,-6.51,;-.9,-3.84,;.63,-3.68,;.95,-2.17,;-.38,-1.4,;-1.52,-2.43,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;2.29,-1.4,;3.62,-2.17,)|
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US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294682
PNG
(US10112899, Example 161)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cccc2CCCc12 |r,wD:23.27,(3.62,-2.84,;2.29,-2.07,;.95,-2.84,;.63,-4.34,;-.9,-4.51,;-1.52,-3.1,;-.38,-2.07,;-.38,-.53,;-1.71,.24,;.95,.24,;.95,1.78,;2.29,2.55,;2.29,4.09,;3.62,4.86,;.95,4.86,;.95,6.4,;-.38,7.17,;-1.71,6.4,;-1.71,4.86,;-.38,4.09,;-.38,2.55,;-1.71,1.78,;2.29,-.53,;3.62,.24,;3.62,1.78,;4.95,2.55,;4.95,4.09,;6.29,1.78,;6.29,3.32,;4.95,-.53,;6.29,.24,;4.95,-2.07,;-1.67,-5.84,;-.9,-7.17,;-3.21,-5.84,;-3.98,-7.17,;-5.52,-7.17,;-6.29,-5.84,;-5.52,-4.51,;-5.99,-3.04,;-4.75,-2.14,;-3.5,-3.04,;-3.98,-4.51,)|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294695
PNG
(US10112899, Example 173)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cc(F)c(F)c(F)c1 |r,wD:23.27,(4.39,-2.17,;3.06,-1.4,;1.72,-2.17,;1.4,-3.68,;-.13,-3.84,;-.75,-2.43,;.39,-1.4,;.39,.14,;-.94,.91,;1.72,.91,;1.72,2.45,;3.06,3.22,;3.06,4.76,;4.39,5.53,;1.72,5.53,;1.72,7.07,;.39,7.84,;-.94,7.07,;-.94,5.53,;.39,4.76,;.39,3.22,;-.94,2.45,;3.06,.14,;4.39,.91,;4.39,2.45,;5.72,3.22,;5.72,4.76,;7.06,2.45,;7.06,3.99,;5.72,.14,;7.06,.91,;5.72,-1.4,;-.9,-5.17,;-.13,-6.51,;-2.44,-5.17,;-3.21,-3.84,;-4.75,-3.84,;-5.52,-2.5,;-5.52,-5.17,;-7.06,-5.17,;-4.75,-6.51,;-5.52,-7.84,;-3.21,-6.51,)|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294850
PNG
(US10112899, Example 320)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2ccc3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCC(F)(F)C1 |r,wD:22.26,(2.08,-1.44,;.75,-.67,;-.59,-1.44,;-.91,-2.95,;-2.44,-3.11,;-3.06,-1.71,;-1.92,-.67,;-1.92,.87,;-3.25,1.64,;-.59,1.64,;-.59,3.18,;.75,3.95,;.75,5.49,;-.59,6.26,;-.59,7.8,;-1.92,8.57,;-3.25,7.8,;-3.25,6.26,;-1.92,5.49,;-1.92,3.95,;-3.25,3.18,;.75,.87,;2.08,1.64,;2.08,3.18,;3.41,3.95,;3.41,5.49,;4.75,3.18,;4.75,4.72,;3.41,.87,;4.75,1.64,;3.41,-.67,;-3.21,-4.45,;-4.75,-4.45,;-2.44,-5.78,;-3.34,-7.03,;-2.44,-8.27,;-.97,-7.8,;.36,-7.03,;.36,-8.57,;-.97,-6.26,)|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294782
PNG
(US10112899, Example 254)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccc(F)cc1 |r|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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PC cid
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UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294527
PNG
(US10112899, Example 7)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1 |r|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294794
PNG
(US10112899, Example 265)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccc2OCOc2c1 |r|
PDB
MMDB

UniProtKB/TrEMBL

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UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294799
PNG
(US10112899, Example 270)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccc(Cl)cc1 |r|
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
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UniChem
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n/an/a 4n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM294802
PNG
(US10112899, Example 273)
Show SMILES Cc1ccc(cc1)-c1c(C)c2CN(Cc2c(C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1ccccn1 |r|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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PC sid
UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent




US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair
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