Found 135 hits with Last Name = 'chida' and Initial = 'n' 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 |
|---|
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM302860
((2S)-1-(3-Thienyl)propan-2-ol | US9598431, 3)Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)[C@H](C)c4cnc(nc4)C(F)(F)F)c3s2)nc1 |r| Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| Purchase
PC cid
PC sid
UniChem
| | 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM351740
(US9796710, Compound 33)Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r,wU:8.11,25.27,wD:5.4,2.1,(-5.82,-4.43,;-4.33,-4.03,;-3.93,-2.54,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;1.53,.24,;1.53,1.78,;2.87,-.53,;4.2,.24,;4.2,1.78,;5.53,2.55,;5.53,-.53,;6.87,.24,;8.2,-.53,;8.27,-2.15,;6.87,-2.84,;5.53,-2.07,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;10.91,-3.72,;12.26,-2.97,)| Show InChI InChI=1S/C27H35F3N4O4S/c1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2/h9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36)/t17-,20-,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | <100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517668
(CHEMBL4578497)Show SMILES N[C@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wU:1.0,wD:4.7,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(7.35,-10.42,;8.53,-9.43,;8.26,-7.92,;9.44,-6.93,;10.89,-7.46,;11.16,-8.97,;9.98,-9.96,;12.06,-6.47,;13.51,-6.99,;15.26,-7.12,;15.71,-8.46,;16.86,-9.33,;15.23,-9.34,;14.78,-7.89,;16.01,-6.89,;17.63,-6.92,;18.96,-6.16,;20.3,-6.92,;20.3,-8.46,;18.98,-9.23,;18.97,-10.78,;17.64,-11.55,;17.64,-13.09,;16.3,-13.85,;14.97,-13.08,;13.64,-13.85,;13.64,-15.39,;14.98,-16.16,;16.31,-15.39,;17.64,-16.15,;17.65,-17.69,;17.66,-19.1,;16.41,-18.72,;18.9,-18.71,;20.31,-11.55,;21.65,-10.78,;21.64,-9.23,;22.97,-8.45,;24.3,-7.67,;18.05,-8.37,;16.41,-6.18,)| Show InChI InChI=1S/C30H38F3N7O/c31-30(32,33)41-25-4-2-1-3-19(25)15-36-28-37-16-22(14-34)27(40-28)38-17-29-11-18-9-20(12-29)26(21(10-18)13-29)39-24-7-5-23(35)6-8-24/h1-4,16,18,20-21,23-24,26,39H,5-13,15,17,35H2,(H2,36,37,38,40)/t18?,20?,21?,23-,24-,26?,29? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097498
(CHEMBL3586039)Show SMILES CCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(c3)-n3nnnc3C)ncc2F)C1 |r| Show InChI InChI=1S/C21H28FN9O/c1-4-30-7-5-6-15(13-30)11-23-20-19(22)12-24-21(26-20)25-16-8-17(10-18(9-16)32-3)31-14(2)27-28-29-31/h8-10,12,15H,4-7,11,13H2,1-3H3,(H2,23,24,25,26)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517655
(CHEMBL4547465)Show SMILES CC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.38,-20.16,;64.05,-19.4,;62.71,-20.17,;64.04,-17.86,;62.7,-17.09,;61.38,-17.86,;60.03,-17.09,;60.04,-15.55,;61.37,-14.78,;62.7,-15.56,;64.03,-14.79,;64.04,-13.25,;65.37,-12.48,;66.7,-13.25,;68.04,-12.48,;68.04,-10.93,;69.36,-10.15,;70.69,-9.38,;66.7,-10.17,;66.7,-8.63,;65.36,-7.86,;64.02,-8.63,;64.45,-10.08,;63.26,-11.03,;62.11,-10.16,;61.65,-8.82,;62.8,-7.88,;59.91,-8.69,;58.46,-8.17,;58.19,-6.66,;56.74,-6.13,;56.47,-4.62,;55.03,-4.1,;53.84,-5.09,;52.4,-4.56,;54.11,-6.61,;55.56,-7.14,;61.18,-9.6,;61.62,-11.04,;62.4,-8.59,;65.37,-10.94,)| Show InChI InChI=1S/C32H45N7OS/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)/t21-,22?,24?,25?,27-,28?,32? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.230 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097497
(CHEMBL3586038)Show SMILES COc1cc(Nc2ncc(F)c(NC[C@@H]3CCCN(C)C3)n2)cc(c1)-n1nnnc1C |r| Show InChI InChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-7-15(8-17(9-16)31-3)24-20-23-11-18(21)19(25-20)22-10-14-5-4-6-29(2)12-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H2,22,23,24,25)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517667
(CHEMBL4540382)Show SMILES O[C@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wU:1.0,wD:4.7,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(52.94,-10.06,;54.12,-9.07,;53.85,-7.55,;55.02,-6.56,;56.48,-7.1,;56.75,-8.6,;55.57,-9.59,;57.65,-6.1,;59.1,-6.62,;60.85,-6.75,;61.3,-8.09,;62.45,-8.96,;60.82,-8.98,;60.37,-7.53,;61.6,-6.52,;63.22,-6.56,;64.55,-5.79,;65.89,-6.56,;65.89,-8.1,;64.56,-8.87,;64.56,-10.41,;63.23,-11.18,;63.23,-12.72,;61.89,-13.49,;60.56,-12.71,;59.23,-13.48,;59.23,-15.02,;60.57,-15.79,;61.9,-15.02,;63.23,-15.79,;63.24,-17.33,;63.24,-18.73,;62,-18.35,;64.49,-18.35,;65.9,-11.18,;67.23,-10.41,;67.23,-8.86,;68.56,-8.08,;69.89,-7.31,;63.64,-8.01,;62,-5.81,)| Show InChI InChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)/t18?,20?,21?,23-,24-,26?,29? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517656
(CHEMBL4580751)Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:39:9.10.38,11:10:7.12.13:39,THB:6:7:39:9.10.38,38:10:7:13.14.39,38:14:7:9.11.10,(5.04,-25.6,;6.49,-26.13,;7.67,-25.14,;9.11,-25.66,;9.39,-27.17,;10.83,-27.7,;11.11,-29.21,;12.56,-29.73,;14.3,-29.86,;14.76,-31.2,;15.9,-32.07,;14.27,-32.08,;13.83,-30.64,;15.05,-29.63,;16.67,-29.67,;18.01,-28.9,;19.34,-29.66,;19.35,-31.21,;18.02,-31.98,;18.02,-33.52,;16.68,-34.29,;16.68,-35.83,;15.35,-36.6,;14.02,-35.82,;12.68,-36.59,;12.68,-38.13,;14.02,-38.9,;15.35,-38.13,;16.69,-38.9,;16.69,-40.44,;16.7,-41.84,;15.45,-41.46,;17.95,-41.45,;19.35,-34.29,;20.69,-33.52,;20.68,-31.97,;22.01,-31.19,;23.34,-30.42,;17.1,-31.12,;15.45,-28.92,;8.21,-28.18,;6.76,-27.65,)| Show InChI InChI=1S/C31H39F3N6O2/c32-31(33,34)42-26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)/t19-,20?,22?,23?,25-,27?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.420 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517672
(CHEMBL4575526)Show SMILES CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(65.45,-38.71,;65.45,-37.17,;64.11,-36.4,;62.78,-37.17,;61.44,-36.4,;61.44,-34.86,;62.78,-34.09,;64.1,-34.87,;65.44,-34.1,;65.44,-32.56,;66.77,-31.79,;68.11,-32.56,;69.45,-31.79,;69.44,-30.24,;70.77,-29.46,;72.1,-28.69,;68.11,-29.48,;68.1,-27.94,;66.77,-27.17,;65.43,-27.94,;65.86,-29.39,;64.66,-30.34,;63.51,-29.47,;63.06,-28.13,;64.21,-27.19,;61.31,-28,;59.87,-27.48,;59.59,-25.97,;58.14,-25.45,;57.87,-23.93,;56.43,-23.41,;55.25,-24.4,;53.8,-23.87,;55.52,-25.92,;56.97,-26.45,;62.59,-28.91,;63.03,-30.36,;63.81,-27.9,;66.78,-30.25,)| Show InChI InChI=1S/C30H41N7OS/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,26?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.440 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517658
(CHEMBL4524977)Show SMILES CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:32.34,wD:29.30,TLB:37:36:25:23.22.21,THB:37:22:26.36.38:25,21:22:26:38.20.25,21:20:26:23.37.22,27:26:25:23.22.21,(43.48,-43.29,;42.14,-42.53,;42.14,-40.99,;40.8,-40.22,;39.47,-40.99,;38.13,-40.22,;38.13,-38.68,;39.47,-37.91,;40.79,-38.69,;42.13,-37.92,;42.13,-36.38,;43.46,-35.61,;44.8,-36.38,;46.14,-35.61,;46.13,-34.06,;47.46,-33.28,;48.79,-32.51,;44.8,-33.3,;44.79,-31.76,;43.45,-30.99,;42.12,-31.76,;42.55,-33.21,;41.35,-34.16,;40.2,-33.29,;39.75,-31.95,;40.9,-31.01,;38,-31.82,;36.56,-31.3,;36.28,-29.79,;34.83,-29.26,;34.56,-27.75,;33.12,-27.23,;31.94,-28.22,;30.49,-27.69,;32.21,-29.74,;33.66,-30.27,;39.28,-32.73,;39.72,-34.17,;40.5,-31.72,;43.47,-34.07,)| Show InChI InChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20-,21?,23?,24?,26-,27?,31? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.460 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097499
(CHEMBL3586040)Show SMILES COCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(c3)-n3nnnc3C)ncc2F)C1 |r| Show InChI InChI=1S/C22H30FN9O2/c1-15-28-29-30-32(15)18-9-17(10-19(11-18)34-3)26-22-25-13-20(23)21(27-22)24-12-16-5-4-6-31(14-16)7-8-33-2/h9-11,13,16H,4-8,12,14H2,1-3H3,(H2,24,25,26,27)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.460 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517669
(CHEMBL4594002)Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5C(F)(F)F)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:38:9.10.37,11:10:7.12.13:38,THB:37:10:7:13.14.38,37:14:7:9.11.10,6:7:38:9.10.37,(29.51,-3.56,;30.95,-4.08,;32.13,-3.1,;33.58,-3.62,;33.85,-5.13,;35.3,-5.65,;35.57,-7.17,;37.02,-7.69,;38.76,-7.82,;39.22,-9.16,;40.36,-10.03,;38.73,-10.04,;38.29,-8.59,;39.51,-7.59,;41.13,-7.62,;42.47,-6.86,;43.8,-7.62,;43.81,-9.16,;42.48,-9.93,;42.48,-11.48,;41.14,-12.25,;41.14,-13.79,;39.81,-14.55,;38.48,-13.78,;37.15,-14.55,;37.14,-16.09,;38.49,-16.86,;39.81,-16.09,;41.16,-16.85,;42.37,-17.55,;41.42,-18.44,;42.66,-16.27,;43.81,-12.25,;45.15,-11.48,;45.14,-9.93,;46.47,-9.15,;47.8,-8.37,;41.56,-9.07,;39.91,-6.88,;32.67,-6.13,;31.22,-5.6,)| Show InChI InChI=1S/C31H39F3N6O/c32-31(33,34)26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)/t19-,20?,22?,23?,25-,27?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517659
(CHEMBL4439095)Show SMILES CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.99,-41.77,;64.65,-41,;63.32,-41.78,;64.65,-39.46,;63.31,-38.7,;61.98,-39.47,;60.64,-38.7,;60.64,-37.16,;61.97,-36.39,;63.3,-37.16,;64.64,-36.4,;64.64,-34.86,;65.97,-34.09,;67.31,-34.86,;68.65,-34.09,;68.64,-32.54,;69.97,-31.76,;71.3,-30.98,;67.3,-31.77,;67.3,-30.23,;65.96,-29.47,;64.63,-30.23,;65.05,-31.68,;63.86,-32.64,;62.71,-31.77,;62.26,-30.43,;63.41,-29.49,;60.51,-30.3,;59.06,-29.78,;58.79,-28.26,;57.34,-27.74,;57.07,-26.23,;55.63,-25.71,;54.45,-26.69,;53,-26.17,;54.72,-28.21,;56.17,-28.74,;61.78,-31.2,;62.23,-32.65,;63.01,-30.2,;65.98,-32.54,)| Show InChI InChI=1S/C32H45N7O2/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)/t21-,22?,24?,25?,27-,28?,32? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517670
(CHEMBL4529215)Show SMILES O[C@H]1CC[C@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wD:4.7,1.0,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(53.17,-31.45,;54.35,-30.46,;55.8,-30.98,;56.98,-29.99,;56.71,-28.49,;55.26,-27.95,;54.08,-28.94,;57.88,-27.49,;59.33,-28.01,;61.08,-28.14,;61.53,-29.48,;62.68,-30.35,;61.05,-30.36,;60.6,-28.92,;61.83,-27.91,;63.45,-27.95,;64.78,-27.18,;66.12,-27.95,;66.12,-29.49,;64.8,-30.26,;64.79,-31.8,;63.46,-32.57,;63.46,-34.11,;62.12,-34.88,;60.79,-34.1,;59.46,-34.87,;59.46,-36.41,;60.8,-37.18,;62.13,-36.41,;63.46,-37.18,;63.47,-38.72,;63.48,-40.12,;62.23,-39.74,;64.72,-39.73,;66.13,-32.57,;67.47,-31.8,;67.46,-30.25,;68.79,-29.47,;70.12,-28.7,;63.87,-29.4,;62.23,-27.2,)| Show InChI InChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)/t18?,20?,21?,23-,24+,26?,29? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.660 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097495
(CHEMBL3586036)Show SMILES COc1cc(Nc2ncc(F)c(NCC3CCN(C)CC3)n2)cc(c1)-n1nnnc1C Show InChI InChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-8-15(9-17(10-16)31-3)24-20-23-12-18(21)19(25-20)22-11-14-4-6-29(2)7-5-14/h8-10,12,14H,4-7,11H2,1-3H3,(H2,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.680 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517664
(CHEMBL4526554)Show SMILES OCCNC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |TLB:8:9:36:6.7.35,8:7:4.9.10:36,THB:3:4:36:6.7.35,35:7:4:10.11.36,35:11:4:6.8.7,(7.66,-2.96,;8.83,-1.97,;10.28,-2.49,;11.46,-1.5,;12.91,-2.02,;14.65,-2.15,;15.11,-3.49,;16.25,-4.36,;14.62,-4.37,;14.18,-2.92,;15.4,-1.92,;17.02,-1.95,;18.36,-1.19,;19.69,-1.95,;19.7,-3.49,;18.37,-4.26,;18.37,-5.81,;17.03,-6.58,;17.03,-8.12,;15.7,-8.88,;14.37,-8.11,;13.03,-8.88,;13.03,-10.42,;14.37,-11.19,;15.7,-10.42,;17.04,-11.18,;17.04,-12.72,;17.05,-14.13,;15.8,-13.75,;18.3,-13.74,;19.7,-6.58,;21.04,-5.81,;21.03,-4.26,;22.36,-3.48,;23.69,-2.7,;17.45,-3.4,;15.8,-1.21,)| Show InChI InChI=1S/C26H31F3N6O2/c27-26(28,29)37-21-4-2-1-3-17(21)13-32-24-33-14-20(12-30)23(35-24)34-15-25-9-16-7-18(10-25)22(31-5-6-36)19(8-16)11-25/h1-4,14,16,18-19,22,31,36H,5-11,13,15H2,(H2,32,33,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469246
(CHEMBL4289707)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCCO |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C26H31F3N6O2/c27-26(28,29)37-21-4-2-1-3-17(21)13-32-24-33-14-20(12-30)23(35-24)34-15-25-9-16-7-18(10-25)22(31-5-6-36)19(8-16)11-25/h1-4,14,16,18-19,22,31,36H,5-11,13,15H2,(H2,32,33,34,35)/t16-,18-,19+,22-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517662
(CHEMBL4466775)Show SMILES CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(65.27,-19.5,;65.27,-17.96,;63.93,-17.19,;62.61,-17.96,;61.26,-17.19,;61.26,-15.65,;62.6,-14.88,;63.93,-15.66,;65.26,-14.89,;65.26,-13.35,;66.6,-12.58,;67.93,-13.35,;69.27,-12.58,;69.26,-11.03,;70.59,-10.25,;71.92,-9.48,;67.93,-10.27,;67.92,-8.73,;66.59,-7.96,;65.25,-8.73,;65.68,-10.18,;64.48,-11.13,;63.34,-10.26,;62.88,-8.92,;64.03,-7.98,;61.14,-8.79,;59.69,-8.27,;59.42,-6.76,;57.97,-6.24,;57.7,-4.72,;56.25,-4.2,;55.07,-5.19,;53.62,-4.66,;55.34,-6.71,;56.79,-7.24,;62.41,-9.7,;62.85,-11.15,;63.63,-8.69,;66.6,-11.04,)| Show InChI InChI=1S/C31H42N6OS/c1-39-27-5-3-2-4-22(27)17-34-30-35-18-25(15-32)29(37-30)36-19-31-12-21-10-23(13-31)28(24(11-21)14-31)33-16-20-6-8-26(38)9-7-20/h2-5,18,20-21,23-24,26,28,33,38H,6-14,16-17,19H2,1H3,(H2,34,35,36,37)/t20-,21?,23?,24?,26-,28?,31? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.940 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517665
(CHEMBL4455647)Show SMILES CC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |TLB:8:9:36:6.7.35,8:7:4.9.10:36,THB:3:4:36:6.7.35,35:7:4:10.11.36,35:11:4:6.8.7,(8.65,-28.79,;10.1,-29.31,;10.38,-30.83,;11.28,-28.32,;12.73,-28.84,;14.47,-28.97,;14.93,-30.31,;16.07,-31.17,;14.44,-31.19,;14,-29.74,;15.22,-28.74,;16.84,-28.77,;18.18,-28,;19.51,-28.77,;19.52,-30.31,;18.19,-31.08,;18.19,-32.63,;16.85,-33.39,;16.85,-34.93,;15.52,-35.7,;14.19,-34.93,;12.85,-35.69,;12.85,-37.24,;14.2,-38.01,;15.52,-37.23,;16.86,-38,;16.86,-39.54,;16.87,-40.95,;15.62,-40.57,;18.12,-40.56,;19.52,-33.4,;20.86,-32.62,;20.85,-31.07,;22.18,-30.3,;23.51,-29.52,;17.27,-30.22,;15.62,-28.03,)| Show InChI InChI=1S/C27H33F3N6O/c1-16(2)35-23-19-7-17-8-20(23)11-26(9-17,10-19)15-34-24-21(12-31)14-33-25(36-24)32-13-18-5-3-4-6-22(18)37-27(28,29)30/h3-6,14,16-17,19-20,23,35H,7-11,13,15H2,1-2H3,(H2,32,33,34,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517671
(CHEMBL4545726)Show SMILES FC(F)(F)Oc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC2CCOCC2)C(C4)C3)n1 |TLB:37:36:27:25.24.23,THB:29:28:27:25.24.23,37:24:28.36.38:27,23:24:28:38.22.27,23:22:28:25.37.24,(38.25,-40.27,;38.24,-38.86,;37,-39.89,;39.5,-39.88,;38.24,-37.32,;36.9,-36.56,;35.58,-37.33,;34.23,-36.56,;34.23,-35.02,;35.57,-34.25,;36.9,-35.02,;38.23,-34.26,;38.23,-32.72,;39.57,-31.95,;40.9,-32.72,;42.24,-31.95,;42.24,-30.39,;43.56,-29.62,;44.89,-28.84,;40.9,-29.63,;40.9,-28.09,;39.56,-27.32,;38.22,-28.09,;38.65,-29.54,;37.45,-30.5,;36.31,-29.63,;35.85,-28.29,;37,-27.35,;34.11,-28.16,;32.66,-27.64,;31.48,-28.63,;30.04,-28.1,;28.86,-29.09,;29.13,-30.61,;30.58,-31.13,;31.76,-30.14,;35.38,-29.06,;35.82,-30.51,;36.6,-28.06,;39.57,-30.4,)| Show InChI InChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-4-2-1-3-19(24)15-34-27-35-16-22(14-33)26(38-27)36-17-28-11-18-9-20(12-28)25(21(10-18)13-28)37-23-5-7-39-8-6-23/h1-4,16,18,20-21,23,25,37H,5-13,15,17H2,(H2,34,35,36,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50594741
(CHEMBL5205088)Show SMILES C[C@H]1CN(Cc2cc(Cl)cc(NC(=O)c3cnc(C)nc3)c2C)CCN1C(=O)C1CCCC1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469242
(CHEMBL4283768)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C24H27F3N6O/c25-24(26,27)34-19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14-,16-,17+,20-,23- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517661
(CHEMBL4464921)Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:35:9.10.34,11:10:7.12.13:35,THB:34:10:7:13.14.35,34:14:7:9.11.10,6:7:35:9.10.34,(30.15,-25.06,;31.6,-25.59,;32.78,-24.6,;34.22,-25.12,;34.49,-26.64,;35.94,-27.16,;36.21,-28.67,;37.66,-29.2,;39.41,-29.32,;39.86,-30.66,;41.01,-31.53,;39.38,-31.55,;38.93,-30.1,;40.16,-29.09,;41.78,-29.13,;43.11,-28.36,;44.45,-29.13,;44.45,-30.67,;43.13,-31.44,;43.12,-32.98,;41.79,-33.75,;41.79,-35.29,;40.45,-36.06,;39.12,-35.28,;37.79,-36.05,;37.79,-37.59,;39.13,-38.36,;40.46,-37.59,;41.79,-38.36,;44.46,-33.75,;45.8,-32.98,;45.79,-31.43,;47.12,-30.65,;48.45,-29.88,;42.2,-30.58,;40.56,-28.38,;33.32,-27.64,;31.87,-27.11,)| Show InChI InChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,27?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097493
(CHEMBL3586034)Show SMILES COc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(c1)-n1nnnc1C Show InChI InChI=1S/C23H32FN9O/c1-14-29-30-31-33(14)17-8-15(9-18(10-17)34-7)27-21-25-13-19(24)20(28-21)26-16-11-22(2,3)32(6)23(4,5)12-16/h8-10,13,16H,11-12H2,1-7H3,(H2,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517654
(CHEMBL4441229)Show SMILES COc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:31.33,wD:28.29,TLB:36:35:24:22.21.20,THB:36:21:25.35.37:24,20:21:25:37.19.24,20:19:25:22.36.21,26:25:24:22.21.20,(19.14,-16.93,;19.13,-15.39,;17.79,-14.62,;16.47,-15.4,;15.12,-14.63,;15.13,-13.08,;16.46,-12.32,;17.79,-13.09,;19.12,-12.32,;19.12,-10.78,;20.46,-10.01,;21.79,-10.79,;23.13,-10.01,;23.13,-8.46,;24.45,-7.69,;25.78,-6.91,;21.79,-7.7,;21.79,-6.16,;20.45,-5.39,;19.11,-6.16,;19.54,-7.61,;18.34,-8.56,;17.2,-7.7,;16.74,-6.36,;17.89,-5.42,;15,-6.23,;13.55,-5.71,;13.28,-4.19,;11.83,-3.67,;11.56,-2.16,;10.12,-1.63,;8.93,-2.62,;7.49,-2.1,;9.2,-4.14,;10.65,-4.67,;16.27,-7.13,;16.71,-8.58,;17.49,-6.12,;20.46,-8.47,)| Show InChI InChI=1S/C30H41N7O2/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,26?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469241
(CHEMBL4289064)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCC(N)=O |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C26H30F3N7O2/c27-26(28,29)38-20-4-2-1-3-16(20)11-33-24-34-12-19(10-30)23(36-24)35-14-25-7-15-5-17(8-25)22(18(6-15)9-25)32-13-21(31)37/h1-4,12,15,17-18,22,32H,5-9,11,13-14H2,(H2,31,37)(H2,33,34,35,36)/t15-,17-,18+,22-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615658
(CHEMBL5276516)Show SMILES OC(=O)c1cc(F)c(cc1O)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615657
(CHEMBL4099342)Show SMILES COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]1C[C@H](CC(O)=O)C1)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |r,wU:6.24,14.15,16.18,(64.98,-30.47,;63.66,-31.25,;63.67,-32.79,;62.34,-33.58,;62.36,-35.12,;63.7,-35.87,;63.7,-37.41,;65.03,-38.17,;66.35,-37.41,;66.35,-35.87,;65.03,-35.09,;65.01,-33.55,;65.03,-39.71,;63.69,-40.48,;66.36,-40.48,;66.75,-41.97,;68.24,-41.57,;69.58,-42.34,;70.91,-41.57,;72.24,-42.34,;70.91,-40.03,;67.84,-40.08,;62.36,-38.18,;62.36,-39.72,;61.03,-37.41,;59.7,-38.18,;59.7,-39.72,;58.38,-40.49,;58.07,-42,;56.53,-42.18,;55.89,-40.77,;54.55,-41.53,;54.56,-39.99,;57.03,-39.73,;57.03,-38.18,;55.7,-37.41,;58.36,-37.41,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517666
(CHEMBL4585918)Show SMILES FC(F)(F)Oc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC2CCCCC2)C(C4)C3)n1 |TLB:37:36:27:25.24.23,THB:29:28:27:25.24.23,37:24:28.36.38:27,23:24:28:38.22.27,23:22:28:25.37.24,(38.54,-18.1,;38.53,-16.69,;37.29,-17.72,;39.79,-17.71,;38.53,-15.15,;37.19,-14.38,;35.86,-15.16,;34.52,-14.38,;34.52,-12.84,;35.86,-12.08,;37.19,-12.85,;38.52,-12.08,;38.52,-10.54,;39.86,-9.77,;41.19,-10.54,;42.53,-9.77,;42.52,-8.22,;43.85,-7.44,;45.18,-6.67,;41.19,-7.46,;41.18,-5.92,;39.85,-5.15,;38.51,-5.92,;38.94,-7.37,;37.74,-8.32,;36.6,-7.45,;36.14,-6.11,;37.29,-5.17,;34.4,-5.99,;32.95,-5.46,;31.77,-6.46,;30.32,-5.92,;29.15,-6.91,;29.41,-8.43,;30.86,-8.96,;32.04,-7.96,;35.67,-6.89,;36.11,-8.34,;36.89,-5.88,;39.86,-8.23,)| Show InChI InChI=1S/C30H37F3N6O/c31-30(32,33)40-25-9-5-4-6-20(25)16-35-28-36-17-23(15-34)27(39-28)37-18-29-12-19-10-21(13-29)26(22(11-19)14-29)38-24-7-2-1-3-8-24/h4-6,9,17,19,21-22,24,26,38H,1-3,7-8,10-14,16,18H2,(H2,35,36,37,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509565
(CHEMBL3558130)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1 Show InChI InChI=1S/C21H10ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-5-2-8-27-18(15)17(28-29)11-7-6-10(20(31)32)9-14(11)23/h1-9H,(H,31,32) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615648
(CHEMBL5270756)Show SMILES [H][C@@]12CC[C@@](c3nnc(cc13)-c1c(F)cccc1F)(c1ccnc(n1)N1CCCCC1)C2(C)C |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097502
(CHEMBL3586043)Show SMILES CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3nnnc3C)ncc2F)C1 |r| Show InChI InChI=1S/C19H24FN9/c1-13-25-26-27-29(13)16-7-3-6-15(9-16)23-19-22-11-17(20)18(24-19)21-10-14-5-4-8-28(2)12-14/h3,6-7,9,11,14H,4-5,8,10,12H2,1-2H3,(H2,21,22,23,24)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615651
(CHEMBL5277587)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)C2(CC2)c2noc(n2)-c2ccc(F)cc2)cc1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615659
(CHEMBL5272739)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3cccnc23)c(F)c1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469249
(CHEMBL4294341)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5C5CC5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:32:6.29.28,THB:34:33:32:6.29.28,34:33:29:1.32.28,34:33:5.6.29:1.32.2,5:6:32:33.3.2,2:1:33.3.5:29,2:3:29:1.32.28| Show InChI InChI=1S/C26H32N6/c27-12-21-14-30-25(29-13-18-3-1-2-4-22(18)17-5-6-17)32-24(21)31-15-26-9-16-7-19(10-26)23(28)20(8-16)11-26/h1-4,14,16-17,19-20,23H,5-11,13,15,28H2,(H2,29,30,31,32)/t16-,19-,20+,23-,26- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517655
(CHEMBL4547465)Show SMILES CC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:33.35,wD:30.31,TLB:38:37:26:24.23.22,THB:38:23:27.37.39:26,22:23:27:39.21.26,22:21:27:24.38.23,28:27:26:24.23.22,(65.38,-20.16,;64.05,-19.4,;62.71,-20.17,;64.04,-17.86,;62.7,-17.09,;61.38,-17.86,;60.03,-17.09,;60.04,-15.55,;61.37,-14.78,;62.7,-15.56,;64.03,-14.79,;64.04,-13.25,;65.37,-12.48,;66.7,-13.25,;68.04,-12.48,;68.04,-10.93,;69.36,-10.15,;70.69,-9.38,;66.7,-10.17,;66.7,-8.63,;65.36,-7.86,;64.02,-8.63,;64.45,-10.08,;63.26,-11.03,;62.11,-10.16,;61.65,-8.82,;62.8,-7.88,;59.91,-8.69,;58.46,-8.17,;58.19,-6.66,;56.74,-6.13,;56.47,-4.62,;55.03,-4.1,;53.84,-5.09,;52.4,-4.56,;54.11,-6.61,;55.56,-7.14,;61.18,-9.6,;61.62,-11.04,;62.4,-8.59,;65.37,-10.94,)| Show InChI InChI=1S/C32H45N7OS/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)/t21-,22?,24?,25?,27-,28?,32? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097507
(CHEMBL3586048)Show SMILES CN1CCC[C@@H](CNc2nc(Nc3cccc(c3)-n3cc(Cl)cn3)ncc2F)C1 |r| Show InChI InChI=1S/C20H23ClFN7/c1-28-7-3-4-14(12-28)9-23-19-18(22)11-24-20(27-19)26-16-5-2-6-17(8-16)29-13-15(21)10-25-29/h2,5-6,8,10-11,13-14H,3-4,7,9,12H2,1H3,(H2,23,24,26,27)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517658
(CHEMBL4524977)Show SMILES CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |r,wU:32.34,wD:29.30,TLB:37:36:25:23.22.21,THB:37:22:26.36.38:25,21:22:26:38.20.25,21:20:26:23.37.22,27:26:25:23.22.21,(43.48,-43.29,;42.14,-42.53,;42.14,-40.99,;40.8,-40.22,;39.47,-40.99,;38.13,-40.22,;38.13,-38.68,;39.47,-37.91,;40.79,-38.69,;42.13,-37.92,;42.13,-36.38,;43.46,-35.61,;44.8,-36.38,;46.14,-35.61,;46.13,-34.06,;47.46,-33.28,;48.79,-32.51,;44.8,-33.3,;44.79,-31.76,;43.45,-30.99,;42.12,-31.76,;42.55,-33.21,;41.35,-34.16,;40.2,-33.29,;39.75,-31.95,;40.9,-31.01,;38,-31.82,;36.56,-31.3,;36.28,-29.79,;34.83,-29.26,;34.56,-27.75,;33.12,-27.23,;31.94,-28.22,;30.49,-27.69,;32.21,-29.74,;33.66,-30.27,;39.28,-32.73,;39.72,-34.17,;40.5,-31.72,;43.47,-34.07,)| Show InChI InChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20-,21?,23?,24?,26-,27?,31? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <3 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469260
(CHEMBL4281174)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCC(O)=O |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2| Show InChI InChI=1S/C26H29F3N6O3/c27-26(28,29)38-20-4-2-1-3-16(20)11-32-24-33-12-19(10-30)23(35-24)34-14-25-7-15-5-17(8-25)22(18(6-15)9-25)31-13-21(36)37/h1-4,12,15,17-18,22,31H,5-9,11,13-14H2,(H,36,37)(H2,32,33,34,35)/t15-,17-,18+,22-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM412666
((S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-is...)Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1 |r,wU:26.29,wD:17.17,23.22,(9.73,-1.18,;8.39,-1.95,;7.06,-1.18,;6.29,-2.52,;7.83,.15,;5.72,-.41,;5.68,1.15,;4.34,1.93,;3.01,1.15,;1.68,1.92,;.34,1.15,;-.99,1.92,;-.99,3.46,;-2.33,1.15,;-2.33,-.39,;-3.66,-1.16,;-4.99,-.39,;-6.46,-.86,;-6.86,-2.35,;-5.77,-3.44,;-8.34,-2.75,;-7.36,.38,;-8.9,.38,;-9.67,1.72,;-8.9,3.05,;-9.67,4.39,;-11.21,4.39,;-11.98,3.05,;-11.21,1.72,;-11.98,5.72,;-13.52,5.72,;-11.21,7.05,;-10.44,5.72,;-6.46,1.63,;-4.99,1.15,;-3.66,1.92,;3.01,-.39,;4.34,-1.16,)| Show InChI InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18-,21-,25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PDB
UniChem
| PDB
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509558
(CHEMBL4449356)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1 Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469251
(CHEMBL4287302)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(Nc5cccc(Br)c5)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:29:6.26.25,THB:5:6:29:30.3.2,2:1:30.3.5:26,2:3:26:1.29.25,31:30:29:6.26.25,31:30:26:1.29.25,31:30:5.6.26:1.29.2| Show InChI InChI=1S/C22H25BrN6/c23-17-2-1-3-18(6-17)28-21-26-11-16(10-24)20(29-21)27-12-22-7-13-4-14(8-22)19(25)15(5-13)9-22/h1-3,6,11,13-15,19H,4-5,7-9,12,25H2,(H2,26,27,28,29)/t13-,14-,15+,19-,22- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097494
(CHEMBL3586035)Show SMILES COc1cc(Nc2ncc(F)c(NCC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(c1)-n1nnnc1C Show InChI InChI=1S/C24H34FN9O/c1-15-30-31-32-34(15)18-8-17(9-19(10-18)35-7)28-22-27-14-20(25)21(29-22)26-13-16-11-23(2,3)33(6)24(4,5)12-16/h8-10,14,16H,11-13H2,1-7H3,(H2,26,27,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615654
(CHEMBL5270326)Show SMILES CCn1c(nc2cc(NC(=O)Cc3ccc(cc3)S(=O)(=O)CC)ccc12)C(C)(C)Oc1ccc(F)cc1F | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469258
(CHEMBL4294119)Show SMILES N[C@H]1CC[C@H](CNc2nc(Nc3cccc(Br)c3)ncc2C#N)CC1 |r,wU:1.0,wD:4.4,(42.78,-14.37,;42.78,-15.91,;44.12,-16.68,;44.12,-18.22,;42.79,-18.99,;42.8,-20.54,;44.13,-21.29,;44.14,-22.83,;42.82,-23.61,;42.82,-25.15,;41.49,-25.92,;40.15,-25.16,;40.15,-23.62,;38.81,-22.86,;37.48,-23.63,;37.49,-25.17,;36.16,-25.95,;38.82,-25.94,;44.15,-25.92,;45.49,-25.14,;45.48,-23.6,;46.81,-22.83,;48.14,-22.05,;41.45,-18.23,;41.45,-16.69,)| Show InChI InChI=1S/C18H21BrN6/c19-14-2-1-3-16(8-14)24-18-23-11-13(9-20)17(25-18)22-10-12-4-6-15(21)7-5-12/h1-3,8,11-12,15H,4-7,10,21H2,(H2,22,23,24,25)/t12-,15- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM189897
(US10227346, Example 23 | US10426135, Example 23 | ...)Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F Show InChI InChI=1S/C28H28F3N5O2/c1-35-16-21(18-9-11-36(12-10-18)27(38)19-6-2-3-7-19)23-24(28(29,30)31)22(15-33-25(23)35)34-26(37)20-8-4-5-17(13-20)14-32/h4-5,8,13,15-16,18-19H,2-3,6-7,9-12H2,1H3,(H,34,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50615660
(CHEMBL5280104)Show SMILES Cc1noc(C)c1[C@H](O)c1cc2cc(CC(=O)N[C@H](c3ccccc3)c3ccc(C)cc3C)ccc2o1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469252
(CHEMBL4287122)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5C(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:33:6.30.29,THB:2:1:34.3.5:30,2:3:30:1.33.29,35:34:33:6.30.29,35:34:30:1.33.29,35:34:5.6.30:1.33.2,5:6:33:34.3.2| Show InChI InChI=1S/C24H27F3N6/c25-24(26,27)19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14-,16-,17+,20-,23- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50097496
(CHEMBL3586037)Show SMILES COc1cc(Nc2ncc(F)c(NC[C@H]3CCCN(C)C3)n2)cc(c1)-n1nnnc1C |r| Show InChI InChI=1S/C20H26FN9O/c1-13-26-27-28-30(13)16-7-15(8-17(9-16)31-3)24-20-23-11-18(21)19(25-20)22-10-14-5-4-6-29(2)12-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H2,22,23,24,25)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human full length PKCtheta assessed as fluorescence intensity after 60 mins |
Bioorg Med Chem 23: 3269-77 (2015)
Article DOI: 10.1016/j.bmc.2015.04.050
BindingDB Entry DOI: 10.7270/Q2HM5B66 |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50469253
(CHEMBL4279198)Show SMILES [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OCC)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3N |r,TLB:5:3:32:6.29.28,THB:34:33:32:6.29.28,34:33:29:1.32.28,34:33:5.6.29:1.32.2,5:6:32:33.3.2,2:1:33.3.5:29,2:3:29:1.32.28| Show InChI InChI=1S/C25H32N6O/c1-2-32-21-6-4-3-5-17(21)13-28-24-29-14-20(12-26)23(31-24)30-15-25-9-16-7-18(10-25)22(27)19(8-16)11-25/h3-6,14,16,18-19,22H,2,7-11,13,15,27H2,1H3,(H2,28,29,30,31)/t16-,18-,19+,22-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured ... |
Bioorg Med Chem 26: 5499-5509 (2018)
Article DOI: 10.1016/j.bmc.2018.09.029
BindingDB Entry DOI: 10.7270/Q2BG2RQT |
More data for this
Ligand-Target Pair | |
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