Found 44 hits Enz. Inhib. hit(s) with Target = 'Protein phosphatase 3 catalytic subunit alpha' 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 |
|---|
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50131547
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against (calcineurin) was determined |
J Med Chem 46: 3437-40 (2003)
Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM21280
(5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)met...)Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2[C@@]3(C)CCC(C3)C2(C)C)cc1 |r,TLB:21:22:28:26.25| Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22?,27?,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| Purchase
PC cid
PC sid
UniChem
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| PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sanofi Recherche
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 284: 644-50 (1998)
BindingDB Entry DOI: 10.7270/Q2D50KHT |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50131545
((S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hyd...)Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
PDB
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| Article
PubMed
| >2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against (calcineurin) was determined |
J Med Chem 46: 3437-40 (2003)
Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079775
(17-Ethyl-1,14-dihydroxy-12-{2-[4-(2-hydroxy-2-naph...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2ccc3ccccc3c2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C55H79NO13/c1-10-38-24-32(2)23-33(3)25-48(65-8)51-49(66-9)27-35(5)55(63,69-51)52(60)53(61)56-22-14-13-17-42(56)54(62)68-50(36(6)43(57)30-44(38)58)34(4)26-37-18-21-46(47(28-37)64-7)67-31-45(59)41-20-19-39-15-11-12-16-40(39)29-41/h11-12,15-16,19-20,24,26,29,33,35-38,42-43,45-51,57,59,63H,10,13-14,17-18,21-23,25,27-28,30-31H2,1-9H3/b32-24+,34-26+/t33-,35+,36+,37?,38+,42-,43+,45+,46+,47+,48-,49-,50+,51+,55+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079784
(12-{2-[4-(2-Benzo[b]thiophen-2-yl-2-hydroxy-ethoxy...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2cc3ccccc3s2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C53H77NO13S/c1-10-36-22-30(2)21-31(3)23-44(63-8)49-45(64-9)25-33(5)53(61,67-49)50(58)51(59)54-20-14-13-16-38(54)52(60)66-48(34(6)39(55)28-40(36)56)32(4)24-35-18-19-42(43(26-35)62-7)65-29-41(57)47-27-37-15-11-12-17-46(37)68-47/h11-12,15,17,22,24,27,31,33-36,38-39,41-45,48-49,55,57,61H,10,13-14,16,18-21,23,25-26,28-29H2,1-9H3/b30-22+,32-24+/t31-,33+,34+,35?,36+,38-,39+,41+,42+,43+,44-,45-,48+,49+,53+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079783
(12-{2-[4-(2-Benzo[b]thiophen-2-yl-2-hydroxy-ethoxy...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2cc3ccccc3s2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C53H77NO13S/c1-10-36-22-30(2)21-31(3)23-44(63-8)49-45(64-9)25-33(5)53(61,67-49)50(58)51(59)54-20-14-13-16-38(54)52(60)66-48(34(6)39(55)28-40(36)56)32(4)24-35-18-19-42(43(26-35)62-7)65-29-41(57)47-27-37-15-11-12-17-46(37)68-47/h11-12,15,17,22,24,27,31,33-36,38-39,41-45,48-49,55,57,61H,10,13-14,16,18-21,23,25-26,28-29H2,1-9H3/b30-22+,32-24+/t31-,33+,34+,35?,36+,38-,39+,41-,42+,43+,44-,45-,48+,49+,53+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079776
(17-Ethyl-1,14-dihydroxy-12-(2-{4-[2-hydroxy-2-(3-t...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2cccc(c2)C(F)(F)F)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C52H76F3NO13/c1-10-35-21-29(2)20-30(3)22-44(65-8)47-45(66-9)24-32(5)51(63,69-47)48(60)49(61)56-19-12-11-16-38(56)50(62)68-46(33(6)39(57)27-40(35)58)31(4)23-34-17-18-42(43(25-34)64-7)67-28-41(59)36-14-13-15-37(26-36)52(53,54)55/h13-15,21,23,26,30,32-35,38-39,41-47,57,59,63H,10-12,16-20,22,24-25,27-28H2,1-9H3/b29-21+,31-23+/t30-,32+,33+,34?,35+,38-,39+,41+,42+,43+,44-,45-,46+,47+,51+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079782
(17-Ethyl-1,14-dihydroxy-12-(2-{4-[2-hydroxy-2-(3-t...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2cccc(c2)C(F)(F)F)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C52H76F3NO13/c1-10-35-21-29(2)20-30(3)22-44(65-8)47-45(66-9)24-32(5)51(63,69-47)48(60)49(61)56-19-12-11-16-38(56)50(62)68-46(33(6)39(57)27-40(35)58)31(4)23-34-17-18-42(43(25-34)64-7)67-28-41(59)36-14-13-15-37(26-36)52(53,54)55/h13-15,21,23,26,30,32-35,38-39,41-47,57,59,63H,10-12,16-20,22,24-25,27-28H2,1-9H3/b29-21+,31-23+/t30-,32+,33+,34?,35+,38-,39+,41-,42+,43+,44-,45-,46+,47+,51+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079770
(C32-O-Phenalkyl ether derivative of Ascomycin | CH...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OCCc2ccccc2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C51H77NO12/c1-10-38-25-31(2)24-32(3)26-44(60-8)47-45(61-9)28-34(5)51(58,64-47)48(55)49(56)52-22-15-14-18-39(52)50(57)63-46(35(6)40(53)30-41(38)54)33(4)27-37-19-20-42(43(29-37)59-7)62-23-21-36-16-12-11-13-17-36/h11-13,16-17,25,27,32,34-35,37-40,42-47,53,58H,10,14-15,18-24,26,28-30H2,1-9H3/b31-25+,33-27+/t32-,34+,35+,37-,38+,39-,40-,42+,43+,44-,45-,46+,47+,51+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Concentration required for inhibition of serine/threonine protein phosphatase calcineurin (CAN) |
Bioorg Med Chem Lett 9: 2085-8 (1999)
BindingDB Entry DOI: 10.7270/Q22806SS |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079779
(17-Ethyl-1,14-dihydroxy-12-{2-[4-(2-hydroxy-2-naph...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2ccc3ccccc3c2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C55H79NO13/c1-10-38-24-32(2)23-33(3)25-48(65-8)51-49(66-9)27-35(5)55(63,69-51)52(60)53(61)56-22-14-13-17-42(56)54(62)68-50(36(6)43(57)30-44(38)58)34(4)26-37-18-21-46(47(28-37)64-7)67-31-45(59)41-20-19-39-15-11-12-16-40(39)29-41/h11-12,15-16,19-20,24,26,29,33,35-38,42-43,45-51,57,59,63H,10,13-14,17-18,21-23,25,27-28,30-31H2,1-9H3/b32-24+,34-26+/t33-,35+,36+,37?,38+,42-,43+,45-,46+,47+,48-,49-,50+,51+,55+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079778
(12-(2-{4-[2-(3,4-Difluoro-phenyl)-2-hydroxy-ethoxy...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2ccc(F)c(F)c2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C51H75F2NO13/c1-10-34-20-28(2)19-29(3)21-44(63-8)47-45(64-9)23-31(5)51(61,67-47)48(58)49(59)54-18-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)22-33-14-17-42(43(24-33)62-7)65-27-41(57)35-15-16-36(52)37(53)25-35/h15-16,20,22,25,29,31-34,38-39,41-47,55,57,61H,10-14,17-19,21,23-24,26-27H2,1-9H3/b28-20+,30-22+/t29-,31+,32+,33?,34+,38-,39+,41+,42+,43+,44-,45-,46+,47+,51+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079780
(12-(2-{4-[2-(3,5-Dimethyl-phenyl)-2-hydroxy-ethoxy...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2cc(C)cc(C)c2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C53H81NO13/c1-12-38-21-30(2)20-33(5)24-46(63-10)49-47(64-11)26-35(7)53(61,67-49)50(58)51(59)54-18-14-13-15-40(54)52(60)66-48(36(8)41(55)28-42(38)56)34(6)25-37-16-17-44(45(27-37)62-9)65-29-43(57)39-22-31(3)19-32(4)23-39/h19,21-23,25,33,35-38,40-41,43-49,55,57,61H,12-18,20,24,26-29H2,1-11H3/b30-21+,34-25+/t33-,35+,36+,37?,38+,40-,41+,43+,44+,45+,46-,47-,48+,49+,53+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079774
(12-(2-{4-[2-(3,5-Dimethyl-phenyl)-2-hydroxy-ethoxy...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2cc(C)cc(C)c2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C53H81NO13/c1-12-38-21-30(2)20-33(5)24-46(63-10)49-47(64-11)26-35(7)53(61,67-49)50(58)51(59)54-18-14-13-15-40(54)52(60)66-48(36(8)41(55)28-42(38)56)34(6)25-37-16-17-44(45(27-37)62-9)65-29-43(57)39-22-31(3)19-32(4)23-39/h19,21-23,25,33,35-38,40-41,43-49,55,57,61H,12-18,20,24,26-29H2,1-11H3/b30-21+,34-25+/t33-,35+,36+,37?,38+,40-,41+,43-,44+,45+,46-,47-,48+,49+,53+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079781
(12-(2-{4-[2-(3,4-Difluoro-phenyl)-2-hydroxy-ethoxy...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@H](O)c2ccc(F)c(F)c2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C51H75F2NO13/c1-10-34-20-28(2)19-29(3)21-44(63-8)47-45(64-9)23-31(5)51(61,67-47)48(58)49(59)54-18-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)22-33-14-17-42(43(24-33)62-7)65-27-41(57)35-15-16-36(52)37(53)25-35/h15-16,20,22,25,29,31-34,38-39,41-47,55,57,61H,10-14,17-19,21,23-24,26-27H2,1-9H3/b28-20+,30-22+/t29-,31+,32+,33?,34+,38-,39+,41-,42+,43+,44-,45-,46+,47+,51+/m0/s1 | PDB
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| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079767
(C32-O-Phenalkyl ether derivative of Ascomycin | C3...)Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OCCCc2ccccc2)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C52H79NO12/c1-10-39-26-32(2)25-33(3)27-45(61-8)48-46(62-9)29-35(5)52(59,65-48)49(56)50(57)53-23-15-14-20-40(53)51(58)64-47(36(6)41(54)31-42(39)55)34(4)28-38-21-22-43(44(30-38)60-7)63-24-16-19-37-17-12-11-13-18-37/h11-13,17-18,26,28,33,35-36,38-41,43-48,54,59H,10,14-16,19-25,27,29-31H2,1-9H3/b32-26+,34-28+/t33-,35+,36+,38-,39+,40-,41-,43+,44+,45-,46-,47+,48+,52+/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Concentration required for inhibition of serine/threonine protein phosphatase calcineurin (CAN) |
Bioorg Med Chem Lett 9: 2085-8 (1999)
BindingDB Entry DOI: 10.7270/Q22806SS |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50079777
((E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-All...)Show SMILES [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:39| Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31?,32-,33+,34+,36+,37-,38-,39+,40+,44+/m0/s1 | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase) |
Bioorg Med Chem Lett 9: 2089-94 (1999)
BindingDB Entry DOI: 10.7270/Q2XG9QBD |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323716
(2-(((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethy...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)\N=N\c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C76H122N14O14/c1-24-26-30-50(15)66(93)65-70(97)79-55(25-2)71(98)84(17)41-62(92)85(18)57(37-44(3)4)69(96)81-63(48(11)12)75(102)86(19)58(38-45(5)6)68(95)77-51(16)67(94)80-56(42-104-43-61(91)78-52-33-35-54(36-34-52)83-82-53-31-28-27-29-32-53)72(99)87(20)59(39-46(7)8)73(100)88(21)60(40-47(9)10)74(101)89(22)64(49(13)14)76(103)90(65)23/h24,26-29,31-36,44-51,55-60,63-66,93H,25,30,37-43H2,1-23H3,(H,77,95)(H,78,91)(H,79,97)(H,80,94)(H,81,96)/b26-24+,83-82+/t50-,51+,55+,56-,57+,58+,59+,60+,63+,64+,65+,66-/m1/s1 | PDB
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Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporte... |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323716
(2-(((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethy...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)\N=N\c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C76H122N14O14/c1-24-26-30-50(15)66(93)65-70(97)79-55(25-2)71(98)84(17)41-62(92)85(18)57(37-44(3)4)69(96)81-63(48(11)12)75(102)86(19)58(38-45(5)6)68(95)77-51(16)67(94)80-56(42-104-43-61(91)78-52-33-35-54(36-34-52)83-82-53-31-28-27-29-32-53)72(99)87(20)59(39-46(7)8)73(100)88(21)60(40-47(9)10)74(101)89(22)64(49(13)14)76(103)90(65)23/h24,26-29,31-36,44-51,55-60,63-66,93H,25,30,37-43H2,1-23H3,(H,77,95)(H,78,91)(H,79,97)(H,80,94)(H,81,96)/b26-24+,83-82+/t50-,51+,55+,56-,57+,58+,59+,60+,63+,64+,65+,66-/m1/s1 | PDB
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| n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells by luciferase reporter gene assay |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323714
(CHEMBL1213206 | CHEMBL1213210 | N-(4-((Z)-(4-(2-((...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)N=Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r,w:59.60| Show InChI InChI=1S/C86H137N17O16S/c1-24-26-29-54(15)75(107)74-79(111)90-60(25-2)80(112)97(17)44-70(106)98(18)63(40-48(3)4)78(110)93-71(52(11)12)84(116)99(19)64(41-49(5)6)77(109)87-55(16)76(108)91-61(81(113)100(20)65(42-50(7)8)82(114)101(21)66(43-51(9)10)83(115)102(22)73(53(13)14)85(117)103(74)23)45-119-46-69(105)89-57-34-38-59(39-35-57)96-95-58-36-32-56(33-37-58)88-68(104)31-28-27-30-67-72-62(47-120-67)92-86(118)94-72/h24,26,32-39,48-55,60-67,71-75,107H,25,27-31,40-47H2,1-23H3,(H,87,109)(H,88,104)(H,89,105)(H,90,111)(H,91,108)(H,93,110)(H2,92,94,118)/b26-24+,96-95?/t54-,55+,60+,61-,62+,63+,64+,65+,66+,67+,71+,72+,73+,74+,75-/m1/s1 | PDB
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| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporte... |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323714
(CHEMBL1213206 | CHEMBL1213210 | N-(4-((Z)-(4-(2-((...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)N=Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r,w:59.60| Show InChI InChI=1S/C86H137N17O16S/c1-24-26-29-54(15)75(107)74-79(111)90-60(25-2)80(112)97(17)44-70(106)98(18)63(40-48(3)4)78(110)93-71(52(11)12)84(116)99(19)64(41-49(5)6)77(109)87-55(16)76(108)91-61(81(113)100(20)65(42-50(7)8)82(114)101(21)66(43-51(9)10)83(115)102(22)73(53(13)14)85(117)103(74)23)45-119-46-69(105)89-57-34-38-59(39-35-57)96-95-58-36-32-56(33-37-58)88-68(104)31-28-27-30-67-72-62(47-120-67)92-86(118)94-72/h24,26,32-39,48-55,60-67,71-75,107H,25,27-31,40-47H2,1-23H3,(H,87,109)(H,88,104)(H,89,105)(H,90,111)(H,91,108)(H,93,110)(H2,92,94,118)/b26-24+,96-95?/t54-,55+,60+,61-,62+,63+,64+,65+,66+,67+,71+,72+,73+,74+,75-/m1/s1 | PDB
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| n/a | n/a | 135 | n/a | n/a | n/a | n/a | n/a | n/a |
Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells by luciferase reporter gene assay |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323713
((E/Z)-(R,S,S,S,S,S,R,R,S,S,S,S)-N,N'-(4,4'-(diazen...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)\N=N\c2ccc(NC(=O)COC[C@H]3NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C3=O)C(C)C)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C140H234N26O28/c1-47-51-53-89(29)119(171)117-127(179)145-97(49-3)129(181)153(33)71-111(169)155(35)101(63-77(5)6)125(177)149-113(85(21)22)137(189)157(37)103(65-79(9)10)123(175)141-91(31)121(173)147-99(131(183)159(39)105(67-81(13)14)133(185)161(41)107(69-83(17)18)135(187)163(43)115(87(25)26)139(191)165(117)45)73-193-75-109(167)143-93-55-59-95(60-56-93)151-152-96-61-57-94(58-62-96)144-110(168)76-194-74-100-132(184)160(40)106(68-82(15)16)134(186)162(42)108(70-84(19)20)136(188)164(44)116(88(27)28)140(192)166(46)118(120(172)90(30)54-52-48-2)128(180)146-98(50-4)130(182)154(34)72-112(170)156(36)102(64-78(7)8)126(178)150-114(86(23)24)138(190)158(38)104(66-80(11)12)124(176)142-92(32)122(174)148-100/h47-48,51-52,55-62,77-92,97-108,113-120,171-172H,49-50,53-54,63-76H2,1-46H3,(H,141,175)(H,142,176)(H,143,167)(H,144,168)(H,145,179)(H,146,180)(H,147,173)(H,148,174)(H,149,177)(H,150,178)/b51-47+,52-48+,152-151+/t89-,90-,91+,92+,97+,98+,99-,100-,101+,102+,103+,104+,105+,106+,107+,108+,113+,114+,115+,116+,117+,118+,119-,120-/m1/s1 | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporte... |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50022815
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123742
(CHEMBL412946 | Cyclosporin A analogue)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCSC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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| n/a | n/a | 348 | n/a | n/a | n/a | n/a | n/a | n/a |
Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn) |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323713
((E/Z)-(R,S,S,S,S,S,R,R,S,S,S,S)-N,N'-(4,4'-(diazen...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)\N=N\c2ccc(NC(=O)COC[C@H]3NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C3=O)C(C)C)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C140H234N26O28/c1-47-51-53-89(29)119(171)117-127(179)145-97(49-3)129(181)153(33)71-111(169)155(35)101(63-77(5)6)125(177)149-113(85(21)22)137(189)157(37)103(65-79(9)10)123(175)141-91(31)121(173)147-99(131(183)159(39)105(67-81(13)14)133(185)161(41)107(69-83(17)18)135(187)163(43)115(87(25)26)139(191)165(117)45)73-193-75-109(167)143-93-55-59-95(60-56-93)151-152-96-61-57-94(58-62-96)144-110(168)76-194-74-100-132(184)160(40)106(68-82(15)16)134(186)162(42)108(70-84(19)20)136(188)164(44)116(88(27)28)140(192)166(46)118(120(172)90(30)54-52-48-2)128(180)146-98(50-4)130(182)154(34)72-112(170)156(36)102(64-78(7)8)126(178)150-114(86(23)24)138(190)158(38)104(66-80(11)12)124(176)142-92(32)122(174)148-100/h47-48,51-52,55-62,77-92,97-108,113-120,171-172H,49-50,53-54,63-76H2,1-46H3,(H,141,175)(H,142,176)(H,143,167)(H,144,168)(H,145,179)(H,146,180)(H,147,173)(H,148,174)(H,149,177)(H,150,178)/b51-47+,52-48+,152-151+/t89-,90-,91+,92+,97+,98+,99-,100-,101+,102+,103+,104+,105+,106+,107+,108+,113+,114+,115+,116+,117+,118+,119-,120-/m1/s1 | PDB
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Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells by luciferase reporter gene assay |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123747
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CCOC(=O)\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CC)NC1=O)C(C)C Show InChI InChI=1S/C64H113N11O14/c1-25-44-60(84)69(18)34-49(76)70(19)45(30-35(3)4)57(81)68-51(39(11)12)63(87)71(20)46(31-36(5)6)56(80)65-42(16)55(79)66-43(17)59(83)72(21)47(32-37(7)8)61(85)73(22)48(33-38(9)10)62(86)74(23)52(40(13)14)64(88)75(24)53(58(82)67-44)54(78)41(15)28-27-29-50(77)89-26-2/h27,29,35-48,51-54,78H,25-26,28,30-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b29-27+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123748
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C63H111N11O14/c1-25-43-59(83)68(17)33-48(75)69(18)44(29-34(2)3)56(80)67-50(38(10)11)62(86)70(19)45(30-35(4)5)55(79)64-41(15)54(78)65-42(16)58(82)71(20)46(31-36(6)7)60(84)72(21)47(32-37(8)9)61(85)73(22)51(39(12)13)63(87)74(23)52(57(81)66-43)53(77)40(14)27-26-28-49(76)88-24/h26,28,34-47,50-53,77H,25,27,29-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b28-26+/t40-,41-,42+,43-,44+,45-,46+,47+,50+,51-,52+,53-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123744
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCCF)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H112FN11O14/c1-24-44-60(85)70(17)34-49(77)71(18)45(30-35(2)3)57(82)69-51(39(10)11)63(88)72(19)46(31-36(4)5)56(81)66-42(15)55(80)67-43(16)59(84)73(20)47(32-37(6)7)61(86)74(21)48(33-38(8)9)62(87)75(22)52(40(12)13)64(89)76(23)53(58(83)68-44)54(79)41(14)26-25-27-50(78)90-29-28-65/h25,27,35-48,51-54,79H,24,26,28-34H2,1-23H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)/b27-25+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123738
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCOC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H113N11O15/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)90-34-89-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn) |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123741
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CCOC(=O)CCC[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CC)NC1=O)C(C)C Show InChI InChI=1S/C64H115N11O14/c1-25-44-60(84)69(18)34-49(76)70(19)45(30-35(3)4)57(81)68-51(39(11)12)63(87)71(20)46(31-36(5)6)56(80)65-42(16)55(79)66-43(17)59(83)72(21)47(32-37(7)8)61(85)73(22)48(33-38(9)10)62(86)74(23)52(40(13)14)64(88)75(24)53(58(82)67-44)54(78)41(15)28-27-29-50(77)89-26-2/h35-48,51-54,78H,25-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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| n/a | n/a | 840 | n/a | n/a | n/a | n/a | n/a | n/a |
Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123743
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O14/c1-25-43-59(83)68(17)33-48(75)69(18)44(29-34(2)3)56(80)67-50(38(10)11)62(86)70(19)45(30-35(4)5)55(79)64-41(15)54(78)65-42(16)58(82)71(20)46(31-36(6)7)60(84)72(21)47(32-37(8)9)61(85)73(22)51(39(12)13)63(87)74(23)52(57(81)66-43)53(77)40(14)27-26-28-49(76)88-24/h34-47,50-53,77H,25-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/t40-,41-,42+,43-,44+,45-,46+,47+,50+,51-,52+,53-/m1/s1 | PDB
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| n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323714
(CHEMBL1213206 | CHEMBL1213210 | N-(4-((Z)-(4-(2-((...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)N=Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r,w:59.60| Show InChI InChI=1S/C86H137N17O16S/c1-24-26-29-54(15)75(107)74-79(111)90-60(25-2)80(112)97(17)44-70(106)98(18)63(40-48(3)4)78(110)93-71(52(11)12)84(116)99(19)64(41-49(5)6)77(109)87-55(16)76(108)91-61(81(113)100(20)65(42-50(7)8)82(114)101(21)66(43-51(9)10)83(115)102(22)73(53(13)14)85(117)103(74)23)45-119-46-69(105)89-57-34-38-59(39-35-57)96-95-58-36-32-56(33-37-58)88-68(104)31-28-27-30-67-72-62(47-120-67)92-86(118)94-72/h24,26,32-39,48-55,60-67,71-75,107H,25,27-31,40-47H2,1-23H3,(H,87,109)(H,88,104)(H,89,105)(H,90,111)(H,91,108)(H,93,110)(H2,92,94,118)/b26-24+,96-95?/t54-,55+,60+,61-,62+,63+,64+,65+,66+,67+,71+,72+,73+,74+,75-/m1/s1 | PDB
UniProtKB/SwissProt
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| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated streptavidin-coupled NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light ... |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123746
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCCF)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H114FN11O14/c1-24-44-60(85)70(17)34-49(77)71(18)45(30-35(2)3)57(82)69-51(39(10)11)63(88)72(19)46(31-36(4)5)56(81)66-42(15)55(80)67-43(16)59(84)73(20)47(32-37(6)7)61(86)74(21)48(33-38(8)9)62(87)75(22)52(40(12)13)64(89)76(23)53(58(83)68-44)54(79)41(14)26-25-27-50(78)90-29-28-65/h35-48,51-54,79H,24-34H2,1-23H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
UniProtKB/SwissProt
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| n/a | n/a | 1.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123738
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCOC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H113N11O15/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)90-34-89-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MOM) |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123742
(CHEMBL412946 | Cyclosporin A analogue)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(=O)OCSC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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| n/a | n/a | 2.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MTM) |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123740
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C(O)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C62H109N11O14/c1-24-42-58(83)67(17)32-47(74)68(18)43(28-33(2)3)55(80)66-49(37(10)11)61(86)69(19)44(29-34(4)5)54(79)63-40(15)53(78)64-41(16)57(82)70(20)45(30-35(6)7)59(84)71(21)46(31-36(8)9)60(85)72(22)50(38(12)13)62(87)73(23)51(56(81)65-42)52(77)39(14)26-25-27-48(75)76/h25,27,33-46,49-52,77H,24,26,28-32H2,1-23H3,(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,75,76)/b27-25+/t39-,40-,41+,42-,43+,44-,45+,46+,49+,50-,51+,52-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50123739
(6-(5-Ethyl-11,17,26,29-tetraisobutyl-14,32-diisopr...)Show SMILES CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCSC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C64H115N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h35-48,51-54,78H,25-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1 | PDB
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Enanta Pharmaceuticals
Curated by ChEMBL
| Assay Description
Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay |
J Med Chem 46: 674-6 (2003)
Article DOI: 10.1021/jm025595i
BindingDB Entry DOI: 10.7270/Q2QJ7GNM |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50323714
(CHEMBL1213206 | CHEMBL1213210 | N-(4-((Z)-(4-(2-((...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COCC(=O)Nc2ccc(cc2)N=Nc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r,w:59.60| Show InChI InChI=1S/C86H137N17O16S/c1-24-26-29-54(15)75(107)74-79(111)90-60(25-2)80(112)97(17)44-70(106)98(18)63(40-48(3)4)78(110)93-71(52(11)12)84(116)99(19)64(41-49(5)6)77(109)87-55(16)76(108)91-61(81(113)100(20)65(42-50(7)8)82(114)101(21)66(43-51(9)10)83(115)102(22)73(53(13)14)85(117)103(74)23)45-119-46-69(105)89-57-34-38-59(39-35-57)96-95-58-36-32-56(33-37-58)88-68(104)31-28-27-30-67-72-62(47-120-67)92-86(118)94-72/h24,26,32-39,48-55,60-67,71-75,107H,25,27-31,40-47H2,1-23H3,(H,87,109)(H,88,104)(H,89,105)(H,90,111)(H,91,108)(H,93,110)(H2,92,94,118)/b26-24+,96-95?/t54-,55+,60+,61-,62+,63+,64+,65+,66+,67+,71+,72+,73+,74+,75-/m1/s1 | PDB
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Max Planck Research Unit for Enzymology of Protein Folding
Curated by ChEMBL
| Assay Description
Inhibition of calcineurin-mediated streptavidin-coupled NFAT activation in human Jurkat cells by luciferase reporter gene assay |
Nat Chem Biol 5: 724-6 (2009)
Article DOI: 10.1038/nchembio.214
BindingDB Entry DOI: 10.7270/Q27D2VBH |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50285474
((E)-18-Allyl-11,21-dihydroxy-23-[(E)-2-((R)-4-hydr...)Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)c2ocnc2[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)CC(O)[C@H]1C)OC |t:46| Show InChI InChI=1S/C45H70N2O11/c1-10-13-32-19-26(2)18-27(3)20-38(55-8)41(51)39(56-9)22-28(4)40-43(57-25-46-40)44(52)47-17-12-11-14-33(47)45(53)58-42(30(6)35(49)24-36(32)50)29(5)21-31-15-16-34(48)37(23-31)54-7/h10,19,21,25,27-28,30-35,37-39,41-42,48-49,51H,1,11-18,20,22-24H2,2-9H3/b26-19+,29-21+/t27-,28+,30+,31-,32+,33-,34+,35?,37+,38-,39-,41+,42+/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50285471
((9S,11R,19R,20R,23R)-15-sec-Butyl-9-methoxy-11,14,...)Show SMILES CCC(C)C1N(C)C(=O)C[C@H](C)C[C@@H](CCSCCC(=O)C(=O)N2CCC[C@H](C2)C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O)OC Show InChI InChI=1S/C38H59N3O7S/c1-7-27(3)36-32(42)14-12-28(4)34(15-13-29-10-8-18-39-24-29)48-38(46)30-11-9-19-41(25-30)37(45)33(43)17-21-49-20-16-31(47-6)22-26(2)23-35(44)40(36)5/h8,10,18,24,26-28,30-31,34,36H,7,9,11-17,19-23,25H2,1-6H3/t26-,27?,28-,30-,31-,34-,36?/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50285472
(18-(E)-allyl-11,21-Dihydroxy-23-[2-((R)-4-hydroxy-...)Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC |t:43| Show InChI InChI=1S/C44H71NO11/c1-10-13-32-19-26(2)18-27(3)21-39(54-8)41(50)40(55-9)22-28(4)20-37(49)43(51)45-17-12-11-14-33(45)44(52)56-42(30(6)35(47)25-36(32)48)29(5)23-31-15-16-34(46)38(24-31)53-7/h10,19,23,27-28,30-35,38-42,46-47,50H,1,11-18,20-22,24-25H2,2-9H3/b26-19+,29-23+/t27-,28-,30+,31-,32+,33-,34+,35-,38+,39-,40-,41+,42+/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50022815
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50285473
((8S,10R,18R,19R,22R)-8-Methoxy-10,13,18-trimethyl-...)Show SMILES CCCC1N(C)C(=O)C[C@H](C)C[C@@H](CCSCC(=O)C(=O)N2CCC[C@H](C2)C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O)OC Show InChI InChI=1S/C36H55N3O7S/c1-6-9-30-31(40)14-12-26(3)33(15-13-27-10-7-17-37-22-27)46-36(44)28-11-8-18-39(23-28)35(43)32(41)24-47-19-16-29(45-5)20-25(2)21-34(42)38(30)4/h7,10,17,22,25-26,28-30,33H,6,8-9,11-16,18-21,23-24H2,1-5H3/t25-,26-,28-,29-,30?,33-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50285470
((9S,11R,19R,20R,23R)-3-Hydroxy-9-methoxy-11,14,19-...)Show SMILES CCCC1N(C)C(=O)C[C@H](C)C[C@@H](CCS(=O)CCC(O)C(=O)N2CCC[C@H](C2)C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O)OC Show InChI InChI=1S/C37H59N3O8S/c1-6-9-31-32(41)14-12-27(3)34(15-13-28-10-7-18-38-24-28)48-37(45)29-11-8-19-40(25-29)36(44)33(42)17-21-49(46)20-16-30(47-5)22-26(2)23-35(43)39(31)4/h7,10,18,24,26-27,29-31,33-34,42H,6,8-9,11-17,19-23,25H2,1-5H3/t26-,27-,29-,30-,31?,33?,34-,49?/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
More data for this
Ligand-Target Pair | |
Protein phosphatase 3 catalytic subunit alpha
(Homo sapiens (Human)) | BDBM50030448
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC |r,t:45| Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Binding affinity to protein phosphatase, calcineurin (CN) was determined |
Bioorg Med Chem Lett 5: 2341-2346 (1995)
Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB |
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Ligand-Target Pair |
3D Structure (crystal) |
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