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Compile Data Set for Download or QSAR

Found 958 hits with Last Name = 'luengo' and Initial = 'ji'   
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
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278693
PNG
((+/-)-N-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1...)
Show SMILES NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)
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0.0400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278098
PNG
(CHEMBL520788 | N-((S)-1-amino-3-(2-(trifluoromethy...)
Show SMILES NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)14-5-7-28-20-15(14)6-8-29-20)21(31)30-13(11-27)9-12-3-1-2-4-16(12)22(24,25)26/h1-8,10,13H,9,11,27H2,(H,28,29)(H,30,31)/t13-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278837
PNG
(CHEMBL496690 | N-((S)-1-amino-3-(4-fluorophenyl)pr...)
Show SMILES NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H18BrFN4OS/c22-17-10-18(29-19(17)15-5-7-25-20-16(15)6-8-26-20)21(28)27-14(11-24)9-12-1-3-13(23)4-2-12/h1-8,10,14H,9,11,24H2,(H,25,26)(H,27,28)/t14-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278099
PNG
(CHEMBL482536 | N-((S)-1-amino-3-(3-(trifluoromethy...)
Show SMILES NC[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-4-6-28-20-16(15)5-7-29-20)21(31)30-14(11-27)9-12-2-1-3-13(8-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278099
PNG
(CHEMBL482536 | N-((S)-1-amino-3-(3-(trifluoromethy...)
Show SMILES NC[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-4-6-28-20-16(15)5-7-29-20)21(31)30-14(11-27)9-12-2-1-3-13(8-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36608
PNG
(Rapamycin C-7, analog 1)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42-,43+,44-,46-,47+,51-/m1/s1
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0.600n/an/an/a 1n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278836
PNG
(CHEMBL523586 | N-((S)-1-amino-3-(3-fluorophenyl)pr...)
Show SMILES NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H18BrFN4OS/c22-17-10-18(29-19(17)15-4-6-25-20-16(15)5-7-26-20)21(28)27-14(11-24)9-12-2-1-3-13(23)8-12/h1-8,10,14H,9,11,24H2,(H,25,26)(H,27,28)/t14-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36613
PNG
(Rapamycin C-7, analog 6b)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)SC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO12S/c1-30-16-12-11-13-17-31(2)44(65-10)28-38-21-19-36(7)51(60,64-38)48(57)49(58)52-23-15-14-18-39(52)50(59)63-42(33(4)26-37-20-22-40(53)43(27-37)61-8)29-41(54)32(3)25-35(6)46(56)47(62-9)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43-,44+,46-,47+,51-/m1/s1
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1n/an/an/a 4n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36612
PNG
(Rapamycin C-7, analog 6a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)SC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO12S/c1-30-16-12-11-13-17-31(2)44(65-10)28-38-21-19-36(7)51(60,64-38)48(57)49(58)52-23-15-14-18-39(52)50(59)63-42(33(4)26-37-20-22-40(53)43(27-37)61-8)29-41(54)32(3)25-35(6)46(56)47(62-9)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43-,44-,46-,47+,51-/m1/s1
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1n/an/an/a 4n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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1n/an/an/a 30n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36627
PNG
(Rapamycin C-7, analog 16a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OCc2ccc(Cl)cc2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C57H82ClNO13/c1-34-15-11-10-12-16-35(2)48(70-33-41-19-22-43(58)23-20-41)31-44-24-18-40(7)57(67,72-44)54(64)55(65)59-26-14-13-17-45(59)56(66)71-49(37(4)29-42-21-25-46(60)50(30-42)68-8)32-47(61)36(3)28-39(6)52(63)53(69-9)51(62)38(5)27-34/h10-12,15-16,19-20,22-23,28,34,36-38,40,42,44-46,48-50,52-53,60,63,67H,13-14,17-18,21,24-27,29-33H2,1-9H3/b12-10+,15-11+,35-16+,39-28+/t34-,36-,37-,38-,40-,42+,44+,45+,46-,48-,49+,50-,52-,53+,57-/m1/s1
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1n/an/an/a 45n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36623
PNG
(Rapamycin C-7, analog 12)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\CC[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C50H77NO12/c1-30-15-11-10-12-16-31(2)25-34(5)44(54)46(61-9)45(55)35(6)26-32(3)41(53)29-42(33(4)27-37-20-23-40(52)43(28-37)60-8)62-49(58)39-17-13-14-24-51(39)48(57)47(56)50(59)36(7)19-22-38(63-50)21-18-30/h10-12,15-16,26,31-34,36-40,42-43,45-46,52,55,59H,13-14,17-25,27-29H2,1-9H3/b11-10+,16-12+,30-15+,35-26+/t31-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43-,45-,46+,50-/m1/s1
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SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36622
PNG
(Rapamycin C-7, analog 11b)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)c2ccc[nH]2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C54H80N2O12/c1-32-16-11-10-12-17-33(2)41(42-18-15-24-55-42)30-40-22-20-38(7)54(64,68-40)51(61)52(62)56-25-14-13-19-43(56)53(63)67-46(35(4)28-39-21-23-44(57)47(29-39)65-8)31-45(58)34(3)27-37(6)49(60)50(66-9)48(59)36(5)26-32/h10-12,15-18,24,27,32,34-36,38-41,43-44,46-47,49-50,55,57,60,64H,13-14,19-23,25-26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43+,44-,46+,47-,49-,50+,54-/m1/s1
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1.5n/an/an/a 70n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278833
PNG
(CHEMBL498051 | N-((S)-1-amino-3-(pyridin-4-yl)prop...)
Show SMILES NC[C@H](Cc1ccncc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C20H18BrN5OS/c21-16-10-17(20(27)26-13(11-22)9-12-1-5-23-6-2-12)28-18(16)14-3-7-24-19-15(14)4-8-25-19/h1-8,10,13H,9,11,22H2,(H,24,25)(H,26,27)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278100
PNG
(CHEMBL482537 | N-((S)-1-amino-3-(4-(trifluoromethy...)
Show SMILES NC[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-5-7-28-20-16(15)6-8-29-20)21(31)30-14(11-27)9-12-1-3-13(4-2-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278837
PNG
(CHEMBL496690 | N-((S)-1-amino-3-(4-fluorophenyl)pr...)
Show SMILES NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H18BrFN4OS/c22-17-10-18(29-19(17)15-5-7-25-20-16(15)6-8-26-20)21(28)27-14(11-24)9-12-1-3-13(23)4-2-12/h1-8,10,14H,9,11,24H2,(H,25,26)(H,27,28)/t14-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278770
PNG
(CHEMBL470597 | N-((S)-1-amino-3-phenylpropan-2-yl)...)
Show SMILES NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
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3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278770
PNG
(CHEMBL470597 | N-((S)-1-amino-3-phenylpropan-2-yl)...)
Show SMILES NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
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3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36619
PNG
(Rapamycin C-7, analog 10a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)c2ccco2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C54H79NO13/c1-32-16-11-10-12-17-33(2)41(45-19-15-25-66-45)30-40-22-20-38(7)54(63,68-40)51(60)52(61)55-24-14-13-18-42(55)53(62)67-46(35(4)28-39-21-23-43(56)47(29-39)64-8)31-44(57)34(3)27-37(6)49(59)50(65-9)48(58)36(5)26-32/h10-12,15-17,19,25,27,32,34-36,38-43,46-47,49-50,56,59,63H,13-14,18,20-24,26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41-,42+,43-,46+,47-,49-,50+,54-/m1/s1
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3n/an/an/a 20n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36610
PNG
(Rapamycin C-7, analog 5a)
Show SMILES CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C1/C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:34,t:49,51,53|
Show InChI InChI=1S/C52H81NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,57,61H,11,15-16,19-25,27-30H2,1-10H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43-,44+,45-,47-,48+,52-/m1/s1
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3.5n/an/an/a 10n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36615
PNG
(Rapamycin C-7, analog 7b)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)NC(=O)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C52H80N2O14/c1-30-16-12-11-13-17-31(2)39(53-51(62)66-10)28-38-21-19-36(7)52(63,68-38)48(59)49(60)54-23-15-14-18-40(54)50(61)67-43(33(4)26-37-20-22-41(55)44(27-37)64-8)29-42(56)32(3)25-35(6)46(58)47(65-9)45(57)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-44,46-47,55,58,63H,14-15,18-24,26-29H2,1-10H3,(H,53,62)/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40+,41-,43+,44-,46-,47+,52-/m1/s1
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3.70n/an/an/a 2.50E+3n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278098
PNG
(CHEMBL520788 | N-((S)-1-amino-3-(2-(trifluoromethy...)
Show SMILES NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)14-5-7-28-20-15(14)6-8-29-20)21(31)30-13(11-27)9-12-3-1-2-4-16(12)22(24,25)26/h1-8,10,13H,9,11,27H2,(H,28,29)(H,30,31)/t13-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278098
PNG
(CHEMBL520788 | N-((S)-1-amino-3-(2-(trifluoromethy...)
Show SMILES NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)14-5-7-28-20-15(14)6-8-29-20)21(31)30-13(11-27)9-12-3-1-2-4-16(12)22(24,25)26/h1-8,10,13H,9,11,27H2,(H,28,29)(H,30,31)/t13-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278099
PNG
(CHEMBL482536 | N-((S)-1-amino-3-(3-(trifluoromethy...)
Show SMILES NC[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-4-6-28-20-16(15)5-7-29-20)21(31)30-14(11-27)9-12-2-1-3-13(8-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36611
PNG
(Rapamycin C-7, analog 5b)
Show SMILES CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C1/C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:34,t:49,51,53|
Show InChI InChI=1S/C52H81NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,57,61H,11,15-16,19-25,27-30H2,1-10H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1
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4n/an/an/a 200n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36614
PNG
(Rapamycin C-7, analog 7a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)NC(=O)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C52H80N2O14/c1-30-16-12-11-13-17-31(2)39(53-51(62)66-10)28-38-21-19-36(7)52(63,68-38)48(59)49(60)54-23-15-14-18-40(54)50(61)67-43(33(4)26-37-20-22-41(55)44(27-37)64-8)29-42(56)32(3)25-35(6)46(58)47(65-9)45(57)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-44,46-47,55,58,63H,14-15,18-24,26-29H2,1-10H3,(H,53,62)/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39-,40+,41-,43+,44-,46-,47+,52-/m1/s1
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4.5n/an/an/a>1.00E+4n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403339
PNG
(CHEMBL109950)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C35H39NO5/c1-4-35(2,3)32(38)33(39)36-23-12-11-20-29(36)34(40)41-30(22-21-25-14-7-5-8-15-25)27-18-13-19-28(24-27)31(37)26-16-9-6-10-17-26/h5-10,13-19,24,29-30H,4,11-12,20-23H2,1-3H3/t29-,30+/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)


Bioorg Med Chem Lett 4: 325-328 (1994)


Article DOI: 10.1016/S0960-894X(01)80137-2
BindingDB Entry DOI: 10.7270/Q21Z45M7
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50180894
PNG
(4-(4-Phenoxy-benzoyl)-benzoic acid | 4-(4-phenoxyb...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H14O4/c21-19(14-6-8-16(9-7-14)20(22)23)15-10-12-18(13-11-15)24-17-4-2-1-3-5-17/h1-13H,(H,22,23)
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5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36625
PNG
(Rapamycin C-7, analog 14a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OCc2ccccc2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C57H83NO13/c1-35-18-12-10-13-19-36(2)48(69-34-42-20-14-11-15-21-42)32-44-25-23-41(7)57(66,71-44)54(63)55(64)58-27-17-16-22-45(58)56(65)70-49(38(4)30-43-24-26-46(59)50(31-43)67-8)33-47(60)37(3)29-40(6)52(62)53(68-9)51(61)39(5)28-35/h10-15,18-21,29,35,37-39,41,43-46,48-50,52-53,59,62,66H,16-17,22-28,30-34H2,1-9H3/b13-10+,18-12+,36-19+,40-29+/t35-,37-,38-,39-,41-,43+,44+,45+,46-,48-,49+,50-,52-,53+,57-/m1/s1
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5n/an/an/a 6n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403336
PNG
(CHEMBL326881)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(c1)C(=O)N(CC=C)CC=C
Show InChI InChI=1S/C35H44N2O5/c1-6-22-36(23-7-2)32(39)28-18-14-17-27(25-28)30(21-20-26-15-10-9-11-16-26)42-34(41)29-19-12-13-24-37(29)33(40)31(38)35(4,5)8-3/h6-7,9-11,14-18,25,29-30H,1-2,8,12-13,19-24H2,3-5H3/t29-,30+/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)


Bioorg Med Chem Lett 4: 325-328 (1994)


Article DOI: 10.1016/S0960-894X(01)80137-2
BindingDB Entry DOI: 10.7270/Q21Z45M7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278771
PNG
(CHEMBL470598 | N-((S)-1-amino-3-cyclohexylpropan-2...)
Show SMILES NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h6-9,11,13-14H,1-5,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
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6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278771
PNG
(CHEMBL470598 | N-((S)-1-amino-3-cyclohexylpropan-2...)
Show SMILES NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h6-9,11,13-14H,1-5,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
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6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36620
PNG
(Rapamycin C-7, analog 10b)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)c2ccco2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C54H79NO13/c1-32-16-11-10-12-17-33(2)41(45-19-15-25-66-45)30-40-22-20-38(7)54(63,68-40)51(60)52(61)55-24-14-13-18-42(55)53(62)67-46(35(4)28-39-21-23-43(56)47(29-39)64-8)31-44(57)34(3)27-37(6)49(59)50(65-9)48(58)36(5)26-32/h10-12,15-17,19,25,27,32,34-36,38-43,46-47,49-50,56,59,63H,13-14,18,20-24,26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,42+,43-,46+,47-,49-,50+,54-/m1/s1
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6n/an/an/a 20n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36626
PNG
(Rapamycin C-7, analog 15a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OCc2cccc(c2)N(=O)=O)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C57H82N2O15/c1-34-16-11-10-12-17-35(2)48(72-33-42-18-15-19-43(29-42)59(68)69)31-44-23-21-40(7)57(67,74-44)54(64)55(65)58-25-14-13-20-45(58)56(66)73-49(37(4)28-41-22-24-46(60)50(30-41)70-8)32-47(61)36(3)27-39(6)52(63)53(71-9)51(62)38(5)26-34/h10-12,15-19,27,29,34,36-38,40-41,44-46,48-50,52-53,60,63,67H,13-14,20-26,28,30-33H2,1-9H3/b12-10+,16-11+,35-17+,39-27+/t34-,36-,37-,38-,40-,41+,44+,45+,46-,48-,49+,50-,52-,53+,57-/m1/s1
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7n/an/an/a 50n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36618
PNG
(Rapamycin C-7, analog 9)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)c2c(OC)cc(OC)cc2OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C59H87NO15/c1-34-18-14-13-15-19-35(2)44(52-50(71-10)31-43(69-8)32-51(52)72-11)30-42-23-21-40(7)59(68,75-42)56(65)57(66)60-25-17-16-20-45(60)58(67)74-48(37(4)28-41-22-24-46(61)49(29-41)70-9)33-47(62)36(3)27-39(6)54(64)55(73-12)53(63)38(5)26-34/h13-15,18-19,27,31-32,34,36-38,40-42,44-46,48-49,54-55,61,64,68H,16-17,20-26,28-30,33H2,1-12H3/b15-13+,18-14+,35-19+,39-27+/t34-,36-,37-,38-,40-,41+,42+,44+,45+,46-,48+,49-,54-,55+,59-/m1/s1
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7n/an/an/a>1.00E+3n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278693
PNG
((+/-)-N-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1...)
Show SMILES NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)
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8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36616
PNG
(Rapamycin C-7, analog 8a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)c2ccc(OC)cc2OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C58H85NO14/c1-34-17-13-12-14-18-35(2)45(44-24-23-42(68-8)32-50(44)69-9)31-43-22-20-40(7)58(67,73-43)55(64)56(65)59-26-16-15-19-46(59)57(66)72-49(37(4)29-41-21-25-47(60)51(30-41)70-10)33-48(61)36(3)28-39(6)53(63)54(71-11)52(62)38(5)27-34/h12-14,17-18,23-24,28,32,34,36-38,40-41,43,45-47,49,51,53-54,60,63,67H,15-16,19-22,25-27,29-31,33H2,1-11H3/b14-12+,17-13+,35-18+,39-28+/t34-,36-,37-,38-,40-,41+,43+,45-,46+,47-,49+,51-,53-,54+,58-/m1/s1
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9n/an/an/a 1.00E+3n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50407305
PNG
(CHEMBL36772)
Show SMILES COc1cc2cc(C(O)=O)n(C)c2cc1OCc1ccccc1
Show InChI InChI=1S/C18H17NO4/c1-19-14-10-17(23-11-12-6-4-3-5-7-12)16(22-2)9-13(14)8-15(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057467
PNG
(4-[4-(4-Methyl-benzoyl)-benzoyl]-benzoic acid | CH...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H16O4/c1-14-2-4-15(5-3-14)20(23)16-6-8-17(9-7-16)21(24)18-10-12-19(13-11-18)22(25)26/h2-13H,1H3,(H,25,26)
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50009101
PNG
(4-Benzyloxy-1H-indole-2-carboxylic acid | CHEMBL23...)
Show SMILES OC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1
Show InChI InChI=1S/C16H13NO3/c18-16(19)14-9-12-13(17-14)7-4-8-15(12)20-10-11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19)
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36621
PNG
(Rapamycin C-7, analog 11a)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)c2ccc[nH]2)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C54H80N2O12/c1-32-16-11-10-12-17-33(2)41(42-18-15-24-55-42)30-40-22-20-38(7)54(64,68-40)51(61)52(62)56-25-14-13-19-43(56)53(63)67-46(35(4)28-39-21-23-44(57)47(29-39)65-8)31-45(58)34(3)27-37(6)49(60)50(66-9)48(59)36(5)26-32/h10-12,15-18,24,27,32,34-36,38-41,43-44,46-47,49-50,55,57,60,64H,13-14,19-23,25-26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41-,43+,44-,46+,47-,49-,50+,54-/m1/s1
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10n/an/an/a 11n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50407304
PNG
(CHEMBL289822)
Show SMILES Cc1ccc(Cc2ccc(cc2)C(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C22H18O3/c1-15-2-4-16(5-3-15)14-17-6-8-18(9-7-17)21(23)19-10-12-20(13-11-19)22(24)25/h2-13H,14H2,1H3,(H,24,25)
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278100
PNG
(CHEMBL482537 | N-((S)-1-amino-3-(4-(trifluoromethy...)
Show SMILES NC[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-5-7-28-20-16(15)6-8-29-20)21(31)30-14(11-27)9-12-1-3-13(4-2-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50278100
PNG
(CHEMBL482537 | N-((S)-1-amino-3-(4-(trifluoromethy...)
Show SMILES NC[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)15-5-7-28-20-16(15)6-8-29-20)21(31)30-14(11-27)9-12-1-3-13(4-2-12)22(24,25)26/h1-8,10,14H,9,11,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278603
PNG
((+/-)-N-(2-amino-1-phenylethyl)-4-bromo-5-(1H-pyrr...)
Show SMILES NCC(NC(=O)c1cc(Br)c(s1)-c1ccnc2[nH]ccc12)c1ccccc1
Show InChI InChI=1S/C20H17BrN4OS/c21-15-10-17(20(26)25-16(11-22)12-4-2-1-3-5-12)27-18(15)13-6-8-23-19-14(13)7-9-24-19/h1-10,16H,11,22H2,(H,23,24)(H,25,26)
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 19: 2244-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.094
BindingDB Entry DOI: 10.7270/Q24X57PX
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50407307
PNG
(CHEMBL285651)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C20H13NO6/c22-19(13-1-3-15(4-2-13)20(23)24)14-5-9-17(10-6-14)27-18-11-7-16(8-12-18)21(25)26/h1-12H,(H,23,24)
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20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403332
PNG
(CHEMBL323633)
Show SMILES CC1(C)COC(=O)CCCCCCCCC(=O)c2cccc(c2)C(CCc2ccccc2)OC(=O)[C@@H]2CCCCN2C(=O)C1=O
Show InChI InChI=1S/C37H47NO7/c1-37(2)26-44-33(40)21-11-6-4-3-5-10-20-31(39)28-17-14-18-29(25-28)32(23-22-27-15-8-7-9-16-27)45-36(43)30-19-12-13-24-38(30)35(42)34(37)41/h7-9,14-18,25,30,32H,3-6,10-13,19-24,26H2,1-2H3/t30-,32?/m0/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)


Bioorg Med Chem Lett 4: 325-328 (1994)


Article DOI: 10.1016/S0960-894X(01)80137-2
BindingDB Entry DOI: 10.7270/Q21Z45M7
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50407316
PNG
(CHEMBL286372)
Show SMILES OC(=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C21H14O5/c22-18-11-9-16(10-12-18)20(24)14-3-1-13(2-4-14)19(23)15-5-7-17(8-6-15)21(25)26/h1-12,22H,(H,25,26)
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22n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells


J Med Chem 38: 13-5 (1995)


BindingDB Entry DOI: 10.7270/Q2D50P5K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50403335
PNG
(CHEMBL325145)
Show SMILES CC1(C)CCC(=O)CCCCC(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1ccccc1
Show InChI InChI=1S/C32H45NO7/c1-31(2)20-19-24(34)14-8-9-16-27(35)39-22-32(3,4)28(36)29(37)33-21-11-10-15-25(33)30(38)40-26(31)18-17-23-12-6-5-7-13-23/h5-7,12-13,25-26H,8-11,14-22H2,1-4H3/t25-,26+/m0/s1
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)


Bioorg Med Chem Lett 4: 325-328 (1994)


Article DOI: 10.1016/S0960-894X(01)80137-2
BindingDB Entry DOI: 10.7270/Q21Z45M7
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM36624
PNG
(Rapamycin C-7, analog 13)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=CC=C(C)C(=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |w:31.30,33.32,c:14,t:29|
Show InChI InChI=1S/C50H75NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,42-43,45-46,52,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10?,15-11+,30-16?,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,42+,43-,45-,46+,50-/m1/s1
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29n/an/an/a 300n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
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