Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'pérez-fernández' and Initial = 'r'   

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)	BDBM50135844 ((2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-...) Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](CC[C@]4(C)C3CC[C@]12C)SC[C@@H]1CCN2CC[C@@H](CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)NC2=[NH+]1 |c:108,t:14| Show InChI InChI=1S/C80H116N10O10S2/c1-50(2)20-19-21-52(5)63-30-31-64-62-29-28-58-42-61(32-36-79(58,8)65(62)33-37-80(63,64)9)102-48-60-35-39-90-38-34-59(84-78(90)85-60)47-101-49-71(93)82-44-70(92)83-53(6)73(94)89-72(54(7)99-45-56-24-15-11-16-25-56)76(97)87-66(40-51(3)4)74(95)86-67(43-69(81)91)75(96)88-68(41-55-22-13-10-14-23-55)77(98)100-46-57-26-17-12-18-27-57/h10-18,22-28,50-54,59-68,72H,19-21,29-49H2,1-9H3,(H2,81,91)(H,82,93)(H,83,92)(H,84,85)(H,86,95)(H,87,97)(H,88,96)(H,89,94)/p+1/t52-,53+,54-,59+,60+,61-,62?,63-,64?,65?,66+,67+,68+,72+,79+,80-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description Competitive inhibition against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135845 (Bicyclic Guanidinium Subunit | CHEMBL266754) Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]1CCN2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)[C@@H](C)O |c:77| Show InChI InChI=1S/C58H83N9O12Si/c1-37(2)32-45(53(73)63-46(34-48(59)69)54(74)65-47(56(76)77-8)33-40-20-12-9-13-21-40)64-55(75)51(39(4)68)66-52(72)38(3)60-49(70)26-18-19-27-50(71)78-35-41-28-30-67-31-29-42(62-57(67)61-41)36-79-80(58(5,6)7,43-22-14-10-15-23-43)44-24-16-11-17-25-44/h9-17,20-25,37-39,41-42,45-47,51,68H,18-19,26-36H2,1-8H3,(H2,59,69)(H,60,70)(H,61,62)(H,63,73)(H,64,75)(H,65,74)(H,66,72)/p+1/t38-,39+,41-,42-,45-,46-,47-,51-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description Competitive inhibition against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135842 (Bicyclic Guanidinium Subunit | CHEMBL386994) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC |c:43| Show InChI InChI=1S/C58H84N10O12SSi/c1-9-37(4)51(55(77)66-47(32-69)54(76)63-44(29-38-20-22-41(70)23-21-38)52(74)64-45(30-48(59)71)53(75)65-46(28-36(2)3)56(78)79-8)67-49(72)31-60-50(73)35-81-34-40-25-27-68-26-24-39(61-57(68)62-40)33-80-82(58(5,6)7,42-16-12-10-13-17-42)43-18-14-11-15-19-43/h10-23,36-37,39-40,44-47,51,69-70H,9,24-35H2,1-8H3,(H2,59,71)(H,60,73)(H,61,62)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,72)/p+1/t37-,39?,40?,44-,45-,46-,47-,51-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description Competitive inhibition against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135847 (Bicyclic Guanidinium Subunit | CHEMBL404936) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC |c:44| Show InChI InChI=1S/C65H89N9O9SSi/c1-11-43(4)57(61(78)73-58(45(6)82-38-46-23-15-12-16-24-46)62(79)70-54(35-42(2)3)60(77)71-55(63(80)81-10)36-47-37-66-53-30-22-21-29-52(47)53)72-59(76)44(5)67-56(75)41-84-40-49-32-34-74-33-31-48(68-64(74)69-49)39-83-85(65(7,8)9,50-25-17-13-18-26-50)51-27-19-14-20-28-51/h12-30,37,42-45,48-49,54-55,57-58,66H,11,31-36,38-41H2,1-10H3,(H,67,75)(H,68,69)(H,70,79)(H,71,77)(H,72,76)(H,73,78)/p+1/t43-,44-,45+,48?,49?,54-,55-,57-,58-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description Competitive inhibition against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	1.24	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397221 (CHEMBL2172537) Show SMILES C[C@H](CCCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C33H56O4/c1-23(11-10-20-34)29-17-18-30-25(13-14-26-21-28(35)22-31(36)24(26)2)15-16-27(33(29,30)5)12-8-6-7-9-19-32(3,4)37/h13-14,23,27-31,34-37H,2,6-12,15-22H2,1,3-5H3/b25-13+,26-14-/t23-,27-,28-,29-,30+,31+,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15.7	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397223 (CHEMBL2172539) Show SMILES C[C@H](CO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C31H52O4/c1-21(20-32)27-15-16-28-23(11-12-24-18-26(33)19-29(34)22(24)2)13-14-25(31(27,28)5)10-8-6-7-9-17-30(3,4)35/h11-12,21,25-29,32-35H,2,6-10,13-20H2,1,3-5H3/b23-11+,24-12-/t21-,25-,26-,27-,28+,29+,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20.9	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397222 (CHEMBL2172538) Show SMILES C[C@H](CCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C32H54O4/c1-22(17-19-33)28-15-16-29-24(11-12-25-20-27(34)21-30(35)23(25)2)13-14-26(32(28,29)5)10-8-6-7-9-18-31(3,4)36/h11-12,22,26-30,33-36H,2,6-10,13-21H2,1,3-5H3/b24-11+,25-12-/t22-,26-,27-,28-,29+,30+,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27.3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Binding affinity to VDR assessed as inhibition of fluorescent ligand by fluorescence polarization competition assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135845 (Bicyclic Guanidinium Subunit | CHEMBL266754) Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]1CCN2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)[C@@H](C)O |c:77| Show InChI InChI=1S/C58H83N9O12Si/c1-37(2)32-45(53(73)63-46(34-48(59)69)54(74)65-47(56(76)77-8)33-40-20-12-9-13-21-40)64-55(75)51(39(4)68)66-52(72)38(3)60-49(70)26-18-19-27-50(71)78-35-41-28-30-67-31-29-42(62-57(67)61-41)36-79-80(58(5,6)7,43-22-14-10-15-23-43)44-24-16-11-17-25-44/h9-17,20-25,37-39,41-42,45-47,51,68H,18-19,26-36H2,1-8H3,(H2,59,69)(H,60,70)(H,61,62)(H,63,73)(H,64,75)(H,65,74)(H,66,72)/p+1/t38-,39+,41-,42-,45-,46-,47-,51-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135843 (Bicyclic Guanidinium Subunit | CHEMBL216653) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |c:52| Show InChI InChI=1S/C69H90N10O11SSi/c1-46(2)37-56(64(84)75-57(39-59(70)80)65(85)77-58(38-49-23-13-8-14-24-49)67(87)89-42-51-27-17-10-18-28-51)76-66(86)62(48(4)88-41-50-25-15-9-16-26-50)78-63(83)47(3)72-60(81)40-71-61(82)45-91-44-53-34-36-79-35-33-52(73-68(79)74-53)43-90-92(69(5,6)7,54-29-19-11-20-30-54)55-31-21-12-22-32-55/h8-32,46-48,52-53,56-58,62H,33-45H2,1-7H3,(H2,70,80)(H,71,82)(H,72,81)(H,73,74)(H,75,84)(H,76,86)(H,77,85)(H,78,83)/p+1/t47-,48+,52?,53?,56-,57-,58-,62-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135843 (Bicyclic Guanidinium Subunit | CHEMBL216653) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |c:52| Show InChI InChI=1S/C69H90N10O11SSi/c1-46(2)37-56(64(84)75-57(39-59(70)80)65(85)77-58(38-49-23-13-8-14-24-49)67(87)89-42-51-27-17-10-18-28-51)76-66(86)62(48(4)88-41-50-25-15-9-16-26-50)78-63(83)47(3)72-60(81)40-71-61(82)45-91-44-53-34-36-79-35-33-52(73-68(79)74-53)43-90-92(69(5,6)7,54-29-19-11-20-30-54)55-31-21-12-22-32-55/h8-32,46-48,52-53,56-58,62H,33-45H2,1-7H3,(H2,70,80)(H,71,82)(H,72,81)(H,73,74)(H,75,84)(H,76,86)(H,77,85)(H,78,83)/p+1/t47-,48+,52?,53?,56-,57-,58-,62-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135844 ((2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-...) Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](CC[C@]4(C)C3CC[C@]12C)SC[C@@H]1CCN2CC[C@@H](CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)NC2=[NH+]1 |c:108,t:14| Show InChI InChI=1S/C80H116N10O10S2/c1-50(2)20-19-21-52(5)63-30-31-64-62-29-28-58-42-61(32-36-79(58,8)65(62)33-37-80(63,64)9)102-48-60-35-39-90-38-34-59(84-78(90)85-60)47-101-49-71(93)82-44-70(92)83-53(6)73(94)89-72(54(7)99-45-56-24-15-11-16-25-56)76(97)87-66(40-51(3)4)74(95)86-67(43-69(81)91)75(96)88-68(41-55-22-13-10-14-23-55)77(98)100-46-57-26-17-12-18-27-57/h10-18,22-28,50-54,59-68,72H,19-21,29-49H2,1-9H3,(H2,81,91)(H,82,93)(H,83,92)(H,84,85)(H,86,95)(H,87,97)(H,88,96)(H,89,94)/p+1/t52-,53+,54-,59+,60+,61-,62?,63-,64?,65?,66+,67+,68+,72+,79+,80-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135846 (Bicyclic Guanidinium Subunit | CHEMBL428283) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC |c:43| Show InChI InChI=1S/C72H96N10O12SSi/c1-9-49(4)65(81-63(84)41-74-64(85)47-95-46-54-35-37-82-36-34-53(75-71(82)76-54)44-94-96(72(5,6)7,56-26-18-12-19-27-56)57-28-20-13-21-29-57)69(89)80-61(45-92-42-51-22-14-10-15-23-51)68(88)77-58(39-50-30-32-55(33-31-50)93-43-52-24-16-11-17-25-52)66(86)78-59(40-62(73)83)67(87)79-60(38-48(2)3)70(90)91-8/h10-33,48-49,53-54,58-61,65H,9,34-47H2,1-8H3,(H2,73,83)(H,74,85)(H,75,76)(H,77,88)(H,78,86)(H,79,87)(H,80,89)(H,81,84)/p+1/t49-,53?,54?,58-,59-,60-,61-,65-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135847 (Bicyclic Guanidinium Subunit | CHEMBL404936) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H]([C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC |c:44| Show InChI InChI=1S/C65H89N9O9SSi/c1-11-43(4)57(61(78)73-58(45(6)82-38-46-23-15-12-16-24-46)62(79)70-54(35-42(2)3)60(77)71-55(63(80)81-10)36-47-37-66-53-30-22-21-29-52(47)53)72-59(76)44(5)67-56(75)41-84-40-49-32-34-74-33-31-48(68-64(74)69-49)39-83-85(65(7,8)9,50-25-17-13-18-26-50)51-27-19-14-20-28-51/h12-30,37,42-45,48-49,54-55,57-58,66H,11,31-36,38-41H2,1-10H3,(H,67,75)(H,68,69)(H,70,79)(H,71,77)(H,72,76)(H,73,78)/p+1/t43-,44-,45+,48?,49?,54-,55-,57-,58-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135842 (Bicyclic Guanidinium Subunit | CHEMBL386994) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC |c:43| Show InChI InChI=1S/C58H84N10O12SSi/c1-9-37(4)51(55(77)66-47(32-69)54(76)63-44(29-38-20-22-41(70)23-21-38)52(74)64-45(30-48(59)71)53(75)65-46(28-36(2)3)56(78)79-8)67-49(72)31-60-50(73)35-81-34-40-25-27-68-26-24-39(61-57(68)62-40)33-80-82(58(5,6)7,42-16-12-10-13-17-42)43-18-14-11-15-19-43/h10-23,36-37,39-40,44-47,51,69-70H,9,24-35H2,1-8H3,(H2,59,71)(H,60,73)(H,61,62)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,72)/p+1/t37-,39?,40?,44-,45-,46-,47-,51-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50135848 (Bicyclic Guanidinium Subunit | CHEMBL414980) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[NH+]=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |c:52| Show InChI InChI=1S/C62H84N10O11SSi/c1-40(2)32-49(57(77)68-50(34-52(63)73)58(78)70-51(60(80)81)33-43-20-12-8-13-21-43)69-59(79)55(42(4)82-36-44-22-14-9-15-23-44)71-56(76)41(3)65-53(74)35-64-54(75)39-84-38-46-29-31-72-30-28-45(66-61(72)67-46)37-83-85(62(5,6)7,47-24-16-10-17-25-47)48-26-18-11-19-27-48/h8-27,40-42,45-46,49-51,55H,28-39H2,1-7H3,(H2,63,73)(H,64,75)(H,65,74)(H,66,67)(H,68,77)(H,69,79)(H,70,78)(H,71,76)(H,80,81)/p+1/t41-,42+,45?,46?,49-,50-,51-,55-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Aut£noma de Madrid Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV-1 Protease				J Med Chem 46: 5196-207 (2003) Article DOI: 10.1021/jm030871u BindingDB Entry DOI: 10.7270/Q2C53MKZ
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	3.28	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397223 (CHEMBL2172539) Show SMILES C[C@H](CO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C31H52O4/c1-21(20-32)27-15-16-28-23(11-12-24-18-26(33)19-29(34)22(24)2)13-14-25(31(27,28)5)10-8-6-7-9-17-30(3,4)35/h11-12,21,25-29,32-35H,2,6-10,13-20H2,1,3-5H3/b23-11+,24-12-/t21-,25-,26-,27-,28+,29+,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.19	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397222 (CHEMBL2172538) Show SMILES C[C@H](CCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C32H54O4/c1-22(17-19-33)28-15-16-29-24(11-12-25-20-27(34)21-30(35)23(25)2)13-14-26(32(28,29)5)10-8-6-7-9-18-31(3,4)36/h11-12,22,26-30,33-36H,2,6-10,13-21H2,1,3-5H3/b24-11+,25-12-/t22-,26-,27-,28-,29+,30+,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.04	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397221 (CHEMBL2172537) Show SMILES C[C@H](CCCO)[C@H]1CC[C@H]2\C(CC[C@@H](CCCCCCC(C)(C)O)[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C33H56O4/c1-23(11-10-20-34)29-17-18-30-25(13-14-26-21-28(35)22-31(36)24(26)2)15-16-27(33(29,30)5)12-8-6-7-9-19-32(3,4)37/h13-14,23,27-31,34-37H,2,6-12,15-22H2,1,3-5H3/b25-13+,26-14-/t23-,27-,28-,29-,30+,31+,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.74	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Agonist activity at VDR in human MCF7 cells assessed as transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay				J Med Chem 55: 8642-56 (2012) Article DOI: 10.1021/jm3008272 BindingDB Entry DOI: 10.7270/Q24Q7W49
					More data for this Ligand-Target Pair