Found 536 hits with Last Name = 'le grand' and Initial = 'd' 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 |
|---|
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50390424
(CHEMBL2071340)Show SMILES Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(s2)-c2ccc(c(F)c2)S(C)(=O)=O)no1 Show InChI InChI=1S/C19H20FN5O5S2/c1-10-8-15(25-30-10)23-16(26)6-7-21-18(27)24-19-22-11(2)17(31-19)12-4-5-14(13(20)9-12)32(3,28)29/h4-5,8-9H,6-7H2,1-3H3,(H,23,25,26)(H2,21,22,24,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50390409
(CHEMBL1986603)Show SMILES Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(s2)-c2ccc(cc2)-n2cccn2)no1 Show InChI InChI=1S/C21H21N7O3S/c1-13-12-17(27-31-13)25-18(29)8-10-22-20(30)26-21-24-14(2)19(32-21)15-4-6-16(7-5-15)28-11-3-9-23-28/h3-7,9,11-12H,8,10H2,1-2H3,(H,25,27,29)(H2,22,24,26,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390408
(CHEMBL2071338)Show SMILES Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(cc1)-n1cccn1 |r| Show InChI InChI=1S/C19H20N6O2S/c1-12-16(13-5-7-14(8-6-13)25-11-3-9-21-25)28-18(22-12)23-19(27)24-10-2-4-15(24)17(20)26/h3,5-9,11,15H,2,4,10H2,1H3,(H2,20,26)(H,22,23,27)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390426
(CHEMBL2071329)Show SMILES CC(=O)Nc1nc(C)c(s1)-c1ccc(c(Br)c1)S(C)(=O)=O Show InChI InChI=1S/C13H13BrN2O3S2/c1-7-12(20-13(15-7)16-8(2)17)9-4-5-11(10(14)6-9)21(3,18)19/h4-6H,1-3H3,(H,15,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076828
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES CNc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H38FN5O4S/c1-32-25-9-7-24(8-10-25)29(30(38)36-17-13-22(11-15-31)14-18-36)35-41(39,40)28-20-33-16-12-27(28)34-26(21-37)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,26,29,32,35,37H,11,13-15,17-19,21H2,1H3,(H,33,34)/t26-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073296
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES CNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O4S/c1-33-26-9-7-25(8-10-26)20-29(31(39)37-17-13-23(11-15-32)14-18-37)36-42(40,41)30-21-34-16-12-28(30)35-27(22-38)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,27,29,33,36,38H,11,13-15,17-20,22H2,1H3,(H,34,35)/t27-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076819
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES Nc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073308
(4-[(R)-2-(4-Methoxy-phenyl)-1-methyl-ethylamino]-p...)Show SMILES COc1ccc(C[C@@H](C)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O4S/c1-22(19-24-5-9-27(41-2)10-6-24)35-28-12-16-34-21-30(28)42(39,40)36-29(20-25-3-7-26(33)8-4-25)31(38)37-17-13-23(11-15-32)14-18-37/h3-10,12,16,21-23,29,36H,11,13-15,17-20,33H2,1-2H3,(H,34,35)/t22-,29+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076823
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES NC(=N)NCC[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C26H38FN7O4S/c27-11-6-19-9-14-34(15-10-19)25(36)23(8-13-31-26(28)29)33-39(37,38)24-17-30-12-7-22(24)32-21(18-35)16-20-4-2-1-3-5-20/h1-5,7,12,17,19,21,23,33,35H,6,8-11,13-16,18H2,(H,30,32)(H4,28,29,31)/t21-,23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073302
(4-((S)-2-Cyclohexyl-1-hydroxymethyl-ethylamino)-py...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)CC2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C30H44FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h6-9,11,15,20,22-23,26,28,35,37H,1-5,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073307
(4-((R)-1-Methyl-2-phenyl-ethylamino)-pyridine-3-su...)Show SMILES C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H38FN5O3S/c1-22(19-24-5-3-2-4-6-24)34-27-12-16-33-21-29(27)40(38,39)35-28(20-25-7-9-26(32)10-8-25)30(37)36-17-13-23(11-15-31)14-18-36/h2-10,12,16,21-23,28,35H,11,13-15,17-20,32H2,1H3,(H,33,34)/t22-,28+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50390419
(CHEMBL2071333)Show InChI InChI=1S/C15H14N4OS/c1-10-14(21-15(17-10)18-11(2)20)12-4-6-13(7-5-12)19-9-3-8-16-19/h3-9H,1-2H3,(H,17,18,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins by scintillation proximity assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073297
(4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCC(O)CC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,33-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073290
(4-{(S)-1-Benzyl-2-[bis-(2-methoxy-ethyl)-amino]-et...)Show SMILES COCCN(CCOC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C36H51FN6O5S/c1-47-22-20-42(21-23-48-2)27-32(24-29-6-4-3-5-7-29)40-33-13-17-39-26-35(33)49(45,46)41-34(25-30-8-10-31(38)11-9-30)36(44)43-18-14-28(12-16-37)15-19-43/h3-11,13,17,26,28,32,34,41H,12,14-16,18-25,27,38H2,1-2H3,(H,39,40)/t32-,34-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073283
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073283
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073283
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073297
(4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCC(O)CC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,33-/m0/s1 | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390423
(CHEMBL2071337)Show SMILES Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(c(c1)C(F)(F)F)S(C)(=O)=O |r| Show InChI InChI=1S/C18H19F3N4O4S2/c1-9-14(10-5-6-13(31(2,28)29)11(8-10)18(19,20)21)30-16(23-9)24-17(27)25-7-3-4-12(25)15(22)26/h5-6,8,12H,3-4,7H2,1-2H3,(H2,22,26)(H,23,24,27)/t12-/m0/s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50390425
(CHEMBL2071341)Show SMILES Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(c(F)c1)S(C)(=O)=O Show InChI InChI=1S/C19H24FN3O5S2/c1-11-16(12-6-7-14(13(20)10-12)30(5,26)27)29-18(22-11)23-17(25)21-9-8-15(24)28-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,21,22,23,25) | PDB
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| Article
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073298
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073298
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073298
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073287
(4-[(S)-2-(4-Acetyl-piperazin-1-yl)-1-benzyl-ethyla...)Show SMILES CC(=O)N1CCN(C[C@H](Cc2ccccc2)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)CC1 Show InChI InChI=1S/C36H48FN7O4S/c1-27(45)43-21-19-42(20-22-43)26-32(23-29-5-3-2-4-6-29)40-33-12-16-39-25-35(33)49(47,48)41-34(24-30-7-9-31(38)10-8-30)36(46)44-17-13-28(11-15-37)14-18-44/h2-10,12,16,25,28,32,34,41H,11,13-15,17-24,26,38H2,1H3,(H,39,40)/t32-,34-/m0/s1 | PDB
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073294
(4-((S)-1-Benzyl-2-dimethylamino-ethylamino)-pyridi...)Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C32H43FN6O3S/c1-38(2)23-28(20-25-6-4-3-5-7-25)36-29-13-17-35-22-31(29)43(41,42)37-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,22,24,28,30,37H,12,14-16,18-21,23,34H2,1-2H3,(H,35,36)/t28-,30-/m0/s1 | PDB
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073294
(4-((S)-1-Benzyl-2-dimethylamino-ethylamino)-pyridi...)Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C32H43FN6O3S/c1-38(2)23-28(20-25-6-4-3-5-7-25)36-29-13-17-35-22-31(29)43(41,42)37-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,22,24,28,30,37H,12,14-16,18-21,23,34H2,1-2H3,(H,35,36)/t28-,30-/m0/s1 | PDB
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| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073305
(4-((S)-1-Benzyl-2-piperidin-1-yl-ethylamino)-pyrid...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCCCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C35H47FN6O3S/c36-17-13-27-15-21-42(22-16-27)35(43)33(24-29-9-11-30(37)12-10-29)40-46(44,45)34-25-38-18-14-32(34)39-31(23-28-7-3-1-4-8-28)26-41-19-5-2-6-20-41/h1,3-4,7-12,14,18,25,27,31,33,40H,2,5-6,13,15-17,19-24,26,37H2,(H,38,39)/t31-,33-/m0/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076837
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES Nc1cc(ccc1O)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C29H36FN5O5S/c30-12-8-20-10-14-35(15-11-20)29(38)28(22-6-7-26(37)24(31)17-22)34-41(39,40)27-18-32-13-9-25(27)33-23(19-36)16-21-4-2-1-3-5-21/h1-7,9,13,17-18,20,23,28,34,36-37H,8,10-12,14-16,19,31H2,(H,32,33)/t23-,28-/m0/s1 | PDB
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| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073306
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCCl)CC2)cc1 Show InChI InChI=1S/C30H38ClN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390418
(CHEMBL2071332)Show SMILES CC(=O)Nc1nc(C)c(s1)-c1ccc(c(c1)C(F)(F)F)S(C)(=O)=O Show InChI InChI=1S/C14H13F3N2O3S2/c1-7-12(23-13(18-7)19-8(2)20)9-4-5-11(24(3,21)22)10(6-9)14(15,16)17/h4-6H,1-3H3,(H,18,19,20) | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50075870
(4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...)Show SMILES OCCOC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(CCCl)CC1 Show InChI InChI=1S/C32H41ClN4O6S/c33-14-10-24-12-16-37(17-13-24)32(40)30(21-26-6-8-28(39)9-7-26)36-44(41,42)31-22-34-15-11-29(31)35-27(23-43-19-18-38)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,27,30,36,38-39H,10,12-14,16-21,23H2,(H,34,35)/t27-,30-/m0/s1 | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390419
(CHEMBL2071333)Show InChI InChI=1S/C15H14N4OS/c1-10-14(21-15(17-10)18-11(2)20)12-4-6-13(7-5-12)19-9-3-8-16-19/h3-9H,1-2H3,(H,17,18,20) | PDB
MMDB
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| Article
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| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50390426
(CHEMBL2071329)Show SMILES CC(=O)Nc1nc(C)c(s1)-c1ccc(c(Br)c1)S(C)(=O)=O Show InChI InChI=1S/C13H13BrN2O3S2/c1-7-12(20-13(15-7)16-8(2)17)9-4-5-11(10(14)6-9)21(3,18)19/h4-6H,1-3H3,(H,15,16,17) | PDB
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073299
(4-((S)-2-Cyclohexyl-1-methylaminomethyl-ethylamino...)Show SMILES CNC[C@H](CC1CCCCC1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C31H47FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h7-10,12,16,22-24,27,29,34,37H,2-6,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/m0/s1 | PDB
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| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390415
(CHEMBL2071328)Show SMILES CC(=O)Nc1nc(C)c(s1)-c1ccc(c(Cl)c1)S(C)(=O)=O Show InChI InChI=1S/C13H13ClN2O3S2/c1-7-12(20-13(15-7)16-8(2)17)9-4-5-11(10(14)6-9)21(3,18)19/h4-6H,1-3H3,(H,15,16,17) | PDB
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PubMed
| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073288
(4-((S)-1-Methylaminomethyl-2-phenyl-ethylamino)-py...)Show SMILES CNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C31H41FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h2-10,12,16,22-23,27,29,34,37H,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/m0/s1 | PDB
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50390411
(CHEMBL2071342)Show SMILES CCn1nnc(CCNC(=O)Nc2nc(C)c(s2)-c2ccc(c(F)c2)S(C)(=O)=O)n1 Show InChI InChI=1S/C17H20FN7O3S2/c1-4-25-23-14(22-24-25)7-8-19-16(26)21-17-20-10(2)15(29-17)11-5-6-13(12(18)9-11)30(3,27)28/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,21,26) | PDB
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| CHEMBL
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| Article
PubMed
| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076830
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES COc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H37FN4O5S/c1-40-26-9-7-24(8-10-26)29(30(37)35-17-13-22(11-15-31)14-18-35)34-41(38,39)28-20-32-16-12-27(28)33-25(21-36)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,25,29,34,36H,11,13-15,17-19,21H2,1H3,(H,32,33)/t25-,29-/m0/s1 | PDB
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| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073304
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES COc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1 | PDB
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| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073295
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1 | PDB
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073295
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1 | PDB
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073295
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1 | PDB
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50075873
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccc(OC)cc1 Show InChI InChI=1S/C31H41N5O5S/c1-3-22-13-16-36(17-14-22)31(38)29(19-24-4-8-25(32)9-5-24)35-42(39,40)30-20-33-15-12-28(30)34-26(21-37)18-23-6-10-27(41-2)11-7-23/h4-12,15,20,22,26,29,35,37H,3,13-14,16-19,21,32H2,1-2H3,(H,33,34)/t26-,29-/m0/s1 | PDB
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro inhibtion of human thrombin. |
Bioorg Med Chem Lett 9: 737-42 (1999)
BindingDB Entry DOI: 10.7270/Q2BG2N6V |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073293
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H37FN4O5S/c31-14-10-22-12-16-35(17-13-22)30(38)28(19-24-6-8-26(37)9-7-24)34-41(39,40)29-20-32-15-11-27(29)33-25(21-36)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,25,28,34,36-37H,10,12-14,16-19,21H2,(H,32,33)/t25-,28-/m0/s1 | PDB
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| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076824
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccc(O)cc1 Show InChI InChI=1S/C29H35FN4O5S/c30-14-10-21-12-16-34(17-13-21)29(37)28(23-6-8-25(36)9-7-23)33-40(38,39)27-19-31-15-11-26(27)32-24(20-35)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,24,28,33,35-36H,10,12-14,16-18,20H2,(H,31,32)/t24-,28-/m0/s1 | PDB
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| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50076821
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccc2OCOc2c1 Show InChI InChI=1S/C30H35FN4O6S/c31-12-8-21-10-14-35(15-11-21)30(37)29(23-6-7-26-27(17-23)41-20-40-26)34-42(38,39)28-18-32-13-9-25(28)33-24(19-36)16-22-4-2-1-3-5-22/h1-7,9,13,17-18,21,24,29,34,36H,8,10-12,14-16,19-20H2,(H,32,33)/t24-,29-/m0/s1 | PDB
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| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin |
Bioorg Med Chem Lett 9: 1103-8 (1999)
BindingDB Entry DOI: 10.7270/Q2SB44XG |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073286
(4-((S)-1-Butylaminomethyl-2-phenyl-ethylamino)-pyr...)Show SMILES CCCCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C34H47FN6O3S/c1-2-3-18-37-24-30(22-27-7-5-4-6-8-27)39-31-14-19-38-25-33(31)45(43,44)40-32(23-28-9-11-29(36)12-10-28)34(42)41-20-15-26(13-17-35)16-21-41/h4-12,14,19,25-26,30,32,37,40H,2-3,13,15-18,20-24,36H2,1H3,(H,38,39)/t30-,32-/m0/s1 | PDB
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| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50390417
(CHEMBL2071331)Show SMILES CC(=O)Nc1nc(C)c(s1)-c1ccc(c(c1)C#N)S(C)(=O)=O Show InChI InChI=1S/C14H13N3O3S2/c1-8-13(21-14(16-8)17-9(2)18)10-4-5-12(22(3,19)20)11(6-10)7-15/h4-6H,1-3H3,(H,16,17,18) | PDB
MMDB
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UniProtKB/SwissProt
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| Article
PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of recombinant GST-tagged PI3K p110alpha by KinaseGlo assay |
Bioorg Med Chem Lett 22: 5445-50 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.042
BindingDB Entry DOI: 10.7270/Q28P61MR |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073309
(4-((S)-1-Benzyl-2-diethylamino-ethylamino)-pyridin...)Show SMILES CCN(CC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C34H47FN6O3S/c1-3-40(4-2)25-30(22-27-8-6-5-7-9-27)38-31-15-19-37-24-33(31)45(43,44)39-32(23-28-10-12-29(36)13-11-28)34(42)41-20-16-26(14-18-35)17-21-41/h5-13,15,19,24,26,30,32,39H,3-4,14,16-18,20-23,25,36H2,1-2H3,(H,37,38)/t30-,32-/m0/s1 | PDB
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| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50073303
(4-((S)-2-Phenyl-1-propylaminomethyl-ethylamino)-py...)Show SMILES CCCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C33H45FN6O3S/c1-2-17-36-23-29(21-26-6-4-3-5-7-26)38-30-13-18-37-24-32(30)44(42,43)39-31(22-27-8-10-28(35)11-9-27)33(41)40-19-14-25(12-16-34)15-20-40/h3-11,13,18,24-25,29,31,36,39H,2,12,14-17,19-23,35H2,1H3,(H,37,38)/t29-,31-/m0/s1 | PDB
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| 47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Center
Curated by ChEMBL
| Assay Description
In vitro binding affinity for human thrombin. |
Bioorg Med Chem Lett 8: 3583-8 (1999)
BindingDB Entry DOI: 10.7270/Q24B30GQ |
More data for this
Ligand-Target Pair | |
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