Found 3 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50065096
(CHEMBL409633 | [3'-Phenyl-3'(1-hydroxybenzyl)-1,2-...)Show SMILES OC(c1ccccc1)C1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C137 |(10.98,-3.09,;10.98,-4.62,;9.66,-5.39,;8.33,-4.61,;7.01,-5.38,;7.01,-6.91,;8.35,-7.66,;9.66,-6.9,;12.31,-5.39,;13.11,-4.08,;14.63,-4.11,;15.42,-2.79,;14.7,-1.47,;13.18,-1.45,;12.37,-2.74,;12.72,-7.15,;14.68,-6.83,;16.09,-7.38,;15.71,-8.35,;13.9,-8.8,;13.5,-10.56,;11.88,-11.2,;11.13,-9.86,;10.39,-10.37,;10.77,-9.42,;11.9,-7.88,;13.25,-7.72,;14.9,-7.1,;16.59,-7.71,;18,-8.12,;17.8,-7.87,;18.58,-9.14,;17.12,-9.54,;16.72,-11.33,;14.94,-11.78,;14.8,-13.78,;12.99,-14.48,;11.63,-13.06,;10.92,-13.54,;10.24,-12.21,;10.51,-12.39,;10.84,-10.65,;12.13,-10.42,;13.32,-8.97,;14.99,-9.56,;16.61,-8.94,;18.07,-10.12,;18.92,-9.61,;19.67,-10.95,;19.6,-10.81,;19,-12.62,;17.65,-12.83,;16.5,-14.36,;16.51,-15.54,;14.9,-16.17,;13.2,-15.66,;11.84,-15.08,;12.11,-15.24,;11.44,-13.92,;12.69,-13.68,;13.04,-11.94,;14.82,-11.41,;16.26,-12.62,;17.86,-11.99,;18.51,-13.32,;19.37,-12.81,;18.98,-13.8,;17.76,-15.27,;16.94,-15.77,;15.17,-16.31,;13.74,-15.86,;14.12,-14.9,;15.92,-14.36,;17.32,-14.78,;12.3,-8.21,)| Show InChI InChI=1S/C74H12O/c75-71(11-7-3-1-4-8-11)72(12-9-5-2-6-10-12)73-67-59-51-41-31-23-15-13-14-17-21-19(15)27-35-29(21)39-33-25(17)26-18(14)22-20-16(13)24(23)32-38-28(20)36-30(22)40-34(26)44-43(33)53-47(39)57-49(35)55(45(51)37(27)31)63(67)65(57)69-61(53)62-54(44)48(40)58-50(36)56-46(38)52(42(32)41)60(59)68(73)64(56)66(58)70(62)74(69,72)73/h1-10,71,75H | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 103 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity towards HIV-1 Protease |
J Med Chem 41: 2424-9 (1998)
Article DOI: 10.1021/jm970689r
BindingDB Entry DOI: 10.7270/Q2DV1KJJ |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50065094
(CHEMBL440623 | [(cis,trans-3',6'-Diisopropyl-4'-hy...)Show SMILES CC(C)C1CC(O)C(C(C)C)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C137 |(18.44,-11.99,;17.16,-11.38,;15.98,-12.19,;17.05,-9.96,;18.26,-8.98,;18.27,-7.44,;19.5,-6.74,;17.04,-6.73,;17.03,-5.3,;18.26,-4.57,;15.78,-4.59,;15.8,-7.45,;15.23,-6.52,;14.66,-7.42,;14.7,-9.2,;15.26,-10.1,;14.42,-11.56,;14.46,-11.58,;15.33,-10.17,;14.87,-9.31,;14.74,-7.54,;15.36,-6.58,;14.6,-4.94,;14.4,-5.03,;12.9,-4.55,;12.33,-5.44,;13.23,-6.89,;12.34,-8.33,;13.26,-9.76,;12.38,-11.23,;12.95,-12.1,;11.54,-12.66,;11.58,-12.69,;13.08,-12.25,;12.49,-11.51,;13.47,-9.94,;12.4,-8.4,;13.31,-7,;12.45,-5.5,;13.03,-4.36,;11.47,-3.95,;11.47,-4.03,;10.05,-4.61,;10.56,-5.47,;9.67,-6.93,;10.58,-8.35,;9.7,-9.79,;10.62,-11.24,;10.09,-12.12,;8.64,-11.6,;8.68,-11.6,;10.13,-12.15,;10.61,-11.34,;9.74,-9.85,;10.62,-8.4,;9.76,-6.92,;10.67,-5.52,;10.09,-4.61,;8.6,-5.08,;8.62,-5.18,;7.71,-6.63,;8.27,-7.49,;8.27,-9.26,;7.75,-10.18,;7.17,-9.31,;7.75,-10.21,;8.23,-9.37,;8.1,-7.49,;7.49,-6.5,;7.06,-7.54,;15.82,-9.25,)| Show InChI InChI=1S/C70H20O/c1-6(2)8-5-9(71)64(7(3)4)70-67-60-54-44-36-26-18-14-11-10-12-16(18)24-32(26)46(54)52-42-34(24)28-20(12)21-13(10)17-19-15(11)23-22(14)30(36)40-41-31(23)37-27(19)33-25(17)35-29(21)39-38(28)48(42)56-57-49(39)43(35)53-47(33)55-45(37)51(41)63(62(67)50(40)44)68(70)61(55)59(53)66(57)69(8,70)65(56)58(52)60/h6-9,64,71H,5H2,1-4H3 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity towards HIV-1 Protease |
J Med Chem 41: 2424-9 (1998)
Article DOI: 10.1021/jm970689r
BindingDB Entry DOI: 10.7270/Q2DV1KJJ |
More data for this
Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50369361
(CHEMBL1160519)Show SMILES OC(=O)CCC(=O)NCCc1ccc(cc1)C1(c2ccc(CCNC(=O)CCC(O)=O)cc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C137 |(21.81,4.96,;20.28,4.97,;19.56,6.31,;19.47,3.68,;17.96,3.71,;17.15,2.41,;17.86,1.09,;15.62,2.43,;14.8,1.14,;15.52,-.17,;14.73,-1.47,;15.44,-2.79,;14.66,-4.12,;13.13,-4.09,;12.39,-2.74,;13.2,-1.45,;12.33,-5.4,;10.83,-3.35,;9.51,-4.14,;8.18,-3.42,;8.18,-1.91,;6.86,-1.19,;5.54,-1.98,;4.23,-1.28,;2.91,-2.05,;2.93,-3.56,;1.61,-1.35,;.26,-2.14,;-1.06,-1.42,;-2.62,-2.21,;-1.06,.06,;9.51,-1.12,;10.82,-1.86,;12.74,-7.16,;14.7,-6.84,;16.12,-7.39,;15.73,-8.36,;13.92,-8.81,;13.53,-10.58,;11.9,-11.22,;11.15,-9.87,;10.4,-10.39,;10.78,-9.43,;11.91,-7.9,;13.27,-7.73,;14.92,-7.11,;16.61,-7.72,;18.03,-8.14,;17.82,-7.88,;18.61,-9.16,;17.15,-9.55,;16.75,-11.34,;14.97,-11.8,;14.82,-13.8,;13.01,-14.5,;11.64,-13.08,;10.94,-13.56,;10.25,-12.22,;10.53,-12.41,;10.85,-10.67,;12.15,-10.44,;13.34,-8.99,;15.01,-9.58,;16.64,-8.95,;18.09,-10.13,;18.95,-9.62,;19.7,-10.97,;19.63,-10.83,;19.03,-12.64,;17.67,-12.85,;16.52,-14.38,;16.54,-15.56,;14.92,-16.2,;13.22,-15.69,;11.85,-15.1,;12.12,-15.27,;11.46,-13.94,;12.71,-13.7,;13.06,-11.96,;14.84,-11.43,;16.29,-12.64,;17.89,-12.01,;18.54,-13.34,;19.4,-12.83,;19.01,-13.82,;17.79,-15.29,;16.96,-15.79,;15.2,-16.34,;13.76,-15.89,;14.14,-14.92,;15.94,-14.38,;17.35,-14.8,;12.32,-8.22,)| Show InChI InChI=1S/C85H28N2O6/c88-21(9-11-23(90)91)86-15-13-17-1-5-19(6-2-17)83(20-7-3-18(4-8-20)14-16-87-22(89)10-12-24(92)93)84-79-71-63-53-43-35-27-25-26-29-33-31(27)39-47-41(33)51-45-37(29)38-30(26)34-32-28(25)36(35)44-50-40(32)48-42(34)52-46(38)56-55(45)65-59(51)69-61(47)67(57(63)49(39)43)75(79)77(69)81-73(65)74-66(56)60(52)70-62(48)68-58(50)64(54(44)53)72(71)80(84)76(68)78(70)82(74)85(81,83)84/h1-8H,9-16H2,(H,86,88)(H,87,89)(H,90,91)(H,92,93) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity towards HIV-1 Protease |
J Med Chem 41: 2424-9 (1998)
Article DOI: 10.1021/jm970689r
BindingDB Entry DOI: 10.7270/Q2DV1KJJ |
More data for this
Ligand-Target Pair | |
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