Found 89 hits with Last Name = 'jones' and Initial = 'ccv' 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 |
|---|
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466204
(CHEMBL4288997)Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCC(F)(F)CC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1 | 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 | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182517
(US9145392, 218)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1Cl Show InChI InChI=1S/C24H26ClF4N7/c25-20-21(30)31-14-32-23(20)35-8-4-15(5-9-35)22-33-19(13-36(22)11-10-34-6-1-7-34)16-2-3-18(26)17(12-16)24(27,28)29/h2-3,12-15H,1,4-11H2,(H2,30,31,32) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466202
(CHEMBL4278321)Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1 | 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 |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466206
(CHEMBL4281335)Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1 | 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 |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50572156
(CHEMBL4853207)Show SMILES OC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(c3)C(F)(F)F)ncnc12 |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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 |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50463727
(CHEMBL4245727)Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1 | 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 | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466208
(CHEMBL4282893)Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cn1 |r| Show InChI InChI=1S/C24H31N7O3/c1-4-22(32)27-18-9-10-30(14-18)21-8-6-19(23(25)33)24(29-21)28-17-5-7-20(26-11-17)31-12-15(2)34-16(3)13-31/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,25,33)(H,27,32)(H,28,29)/t15-,16+,18-/m0/s1 | 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 |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182373
(US9145392, 74)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1C#N Show InChI InChI=1S/C25H26F4N8/c26-20-3-2-17(12-19(20)25(27,28)29)21-14-37(11-10-35-6-1-7-35)23(34-21)16-4-8-36(9-5-16)24-18(13-30)22(31)32-15-33-24/h2-3,12,14-16H,1,4-11H2,(H2,31,32,33) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466203
(CHEMBL4286628)Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C22H27N7O3/c1-2-20(30)25-16-7-8-29(14-16)19-6-4-17(21(23)31)22(27-19)26-15-3-5-18(24-13-15)28-9-11-32-12-10-28/h2-6,13,16H,1,7-12,14H2,(H2,23,31)(H,25,30)(H,26,27)/t16-/m0/s1 | 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 | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466207
(CHEMBL4278717)Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C23H29N7O2/c1-2-21(31)26-17-10-13-30(15-17)20-9-7-18(22(24)32)23(28-20)27-16-6-8-19(25-14-16)29-11-4-3-5-12-29/h2,6-9,14,17H,1,3-5,10-13,15H2,(H2,24,32)(H,26,31)(H,27,28)/t17-/m0/s1 | 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 | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466205
(CHEMBL4285083)Show SMILES CC1CN(CC(C)O1)C(=O)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C26H32N6O4/c1-4-23(33)28-20-11-12-31(15-20)22-10-9-21(24(27)34)25(30-22)29-19-7-5-18(6-8-19)26(35)32-13-16(2)36-17(3)14-32/h4-10,16-17,20H,1,11-15H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t16?,17?,20-/m0/s1 | 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 | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182529
(US9145392, 230)Show SMILES CCc1c(N)ncnc1N1CCC(CC1)c1nc(cn1CCN1CCC1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C26H31F4N7/c1-2-19-23(31)32-16-33-25(19)36-10-6-17(7-11-36)24-34-22(15-37(24)13-12-35-8-3-9-35)18-4-5-21(27)20(14-18)26(28,29)30/h4-5,14-17H,2-3,6-13H2,1H3,(H2,31,32,33) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| 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 |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182519
(US9145392, 220)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1C=C Show InChI InChI=1S/C26H29F4N7/c1-2-19-23(31)32-16-33-25(19)36-10-6-17(7-11-36)24-34-22(15-37(24)13-12-35-8-3-9-35)18-4-5-21(27)20(14-18)26(28,29)30/h2,4-5,14-17H,1,3,6-13H2,(H2,31,32,33) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BTK in human PBMC |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182390
(US9145392, 91)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C1CC1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C26H31F4N7/c1-35(2)11-12-37-14-21(18-5-6-20(27)19(13-18)26(28,29)30)34-24(37)17-7-9-36(10-8-17)25-22(16-3-4-16)23(31)32-15-33-25/h5-6,13-17H,3-4,7-12H2,1-2H3,(H2,31,32,33) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182413
(US9145392, 114)Show SMILES CC(C)c1c(N)ncnc1N1CCC(CC1)c1nc(cn1CCN1CCC1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C27H33F4N7/c1-17(2)23-24(32)33-16-34-26(23)37-10-6-18(7-11-37)25-35-22(15-38(25)13-12-36-8-3-9-36)19-4-5-21(28)20(14-19)27(29,30)31/h4-5,14-18H,3,6-13H2,1-2H3,(H2,32,33,34) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182307
(US9145392, 8)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C#N)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C24H26F4N8/c1-34(2)9-10-36-13-20(16-3-4-19(25)18(11-16)24(26,27)28)33-22(36)15-5-7-35(8-6-15)23-17(12-29)21(30)31-14-32-23/h3-4,11,13-15H,5-10H2,1-2H3,(H2,30,31,32) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM50572155
(CHEMBL4876889)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1C1CCC1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466209
(CHEMBL4290066)Show SMILES CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182372
(US9145392, 73)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C=C)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C25H29F4N7/c1-4-18-22(30)31-15-32-24(18)35-9-7-16(8-10-35)23-33-21(14-36(23)12-11-34(2)3)17-5-6-20(26)19(13-17)25(27,28)29/h4-6,13-16H,1,7-12H2,2-3H3,(H2,30,31,32) | PDB
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Similars
| Article
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| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182381
(US9145392, 82)Show SMILES CCc1c(N)ncnc1N1CCC(CC1)c1nc(cn1CCN(C)C)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C25H31F4N7/c1-4-18-22(30)31-15-32-24(18)35-9-7-16(8-10-35)23-33-21(14-36(23)12-11-34(2)3)17-5-6-20(26)19(13-17)25(27,28)29/h5-6,13-16H,4,7-12H2,1-3H3,(H2,30,31,32) | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
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| DrugBank
PDB
Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BTK in human WBC |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466206
(CHEMBL4281335)Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1 | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BTK in human PBMC |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182377
(US9145392, 78)Show SMILES NC(=O)c1c(N)ncnc1N1CCC(CC1)c1nc(cn1CCN1CCC1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C25H28F4N8O/c26-18-3-2-16(12-17(18)25(27,28)29)19-13-37(11-10-35-6-1-7-35)23(34-19)15-4-8-36(9-5-15)24-20(22(31)38)21(30)32-14-33-24/h2-3,12-15H,1,4-11H2,(H2,31,38)(H2,30,32,33) | PDB
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Similars
| Article
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182518
(US9145392, 219)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1-c1ccc(F)cc1 Show InChI InChI=1S/C30H30F5N7/c31-22-5-2-19(3-6-22)26-27(36)37-18-38-29(26)41-12-8-20(9-13-41)28-39-25(17-42(28)15-14-40-10-1-11-40)21-4-7-24(32)23(16-21)30(33,34)35/h2-7,16-18,20H,1,8-15H2,(H2,36,37,38) | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50466206
(CHEMBL4281335)Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BTK in human WBC |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182337
(US9145392, 38)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C(N)=O)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C24H28F4N8O/c1-34(2)9-10-36-12-18(15-3-4-17(25)16(11-15)24(26,27)28)33-22(36)14-5-7-35(8-6-14)23-19(21(30)37)20(29)31-13-32-23/h3-4,11-14H,5-10H2,1-2H3,(H2,30,37)(H2,29,31,32) | PDB
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Similars
| Article
PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182356
(US9145392, 57)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCCC2)-c2ccc(F)c(c2)C(F)(F)F)c1-c1ccc(F)cc1 Show InChI InChI=1S/C31H32F5N7/c32-23-6-3-20(4-7-23)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-1-2-12-41)22-5-8-25(33)24(17-22)31(34,35)36/h3-8,17-19,21H,1-2,9-16H2,(H2,37,38,39) | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182367
(US9145392, 68)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C29H30F5N7/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37) | PDB
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| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50466207
(CHEMBL4278717)Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C23H29N7O2/c1-2-21(31)26-17-10-13-30(15-17)20-9-7-18(22(24)32)23(28-20)27-16-6-8-19(25-14-16)29-11-4-3-5-12-29/h2,6-9,14,17H,1,3-5,10-13,15H2,(H2,24,32)(H,26,31)(H,27,28)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182306
(US9145392, 7)Show SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C#N)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)30-19(31)12-4-6-32(7-5-12)20-14(9-26)18(27)28-11-29-20/h2-3,8,10-12H,4-7H2,1H3,(H2,27,28,29) | PDB
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Similars
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| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182361
(US9145392, 62)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCCCC2)-c2ccc(F)c(c2)C(F)(F)F)c1-c1ccc(F)cc1 Show InChI InChI=1S/C32H34F5N7/c33-24-7-4-21(5-8-24)28-29(38)39-20-40-31(28)43-14-10-22(11-15-43)30-41-27(19-44(30)17-16-42-12-2-1-3-13-42)23-6-9-26(34)25(18-23)32(35,36)37/h4-9,18-20,22H,1-3,10-17H2,(H2,38,39,40) | PDB
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Similars
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| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM224325
(US10080750, Compound 2 | US9321760, 2 | US9662330,...)Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31) | PDB
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| Article
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| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182308
(US9145392, 9)Show SMILES COc1c(N)ncnc1N1CCC(CC1)c1nc(cn1C)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C21H22F4N6O/c1-30-10-16(13-3-4-15(22)14(9-13)21(23,24)25)29-19(30)12-5-7-31(8-6-12)20-17(32-2)18(26)27-11-28-20/h3-4,9-12H,5-8H2,1-2H3,(H2,26,27,28) | PDB
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| n/a | n/a | 518 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM182373
(US9145392, 74)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1C#N Show InChI InChI=1S/C25H26F4N8/c26-20-3-2-17(12-19(20)25(27,28)29)21-14-37(11-10-35-6-1-7-35)23(34-21)16-4-8-36(9-5-16)24-18(13-30)22(31)32-15-33-24/h2-3,12,14-16H,1,4-11H2,(H2,31,32,33) | PDB
MMDB
Reactome pathway
KEGG
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Similars
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| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human ERG by patch clamp assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM182390
(US9145392, 91)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C1CC1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C26H31F4N7/c1-35(2)11-12-37-14-21(18-5-6-20(27)19(13-18)26(28,29)30)34-24(37)17-7-9-36(10-8-17)25-22(16-3-4-16)23(31)32-15-33-25/h5-6,13-17H,3-4,7-12H2,1-2H3,(H2,31,32,33) | PDB
MMDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
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| n/a | n/a | 830 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human ERG by patch clamp assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182354
(US9145392, 55)Show SMILES Cc1ncc(s1)-c1c(N)ncnc1N1CCC(CC1)c1nc(cn1C)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C24H23F4N7S/c1-13-30-10-19(36-13)20-21(29)31-12-32-23(20)35-7-5-14(6-8-35)22-33-18(11-34(22)2)15-3-4-17(25)16(9-15)24(26,27)28/h3-4,9-12,14H,5-8H2,1-2H3,(H2,29,31,32) | PDB
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| n/a | n/a | 850 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182347
(US9145392, 48)Show SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc(N)c1-c1cncnc1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C24H22F4N8/c1-35-11-19(15-2-3-18(25)17(8-15)24(26,27)28)34-22(35)14-4-6-36(7-5-14)23-20(21(29)32-13-33-23)16-9-30-12-31-10-16/h2-3,8-14H,4-7H2,1H3,(H2,29,32,33) | PDB
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TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM182519
(US9145392, 220)Show SMILES Nc1ncnc(N2CCC(CC2)c2nc(cn2CCN2CCC2)-c2ccc(F)c(c2)C(F)(F)F)c1C=C Show InChI InChI=1S/C26H29F4N7/c1-2-19-23(31)32-16-33-25(19)36-10-6-17(7-11-36)24-34-22(15-37(24)13-12-35-8-3-9-35)18-4-5-21(27)20(14-18)26(28,29)30/h2,4-5,14-17H,1,3,6-13H2,(H2,31,32,33) | PDB
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| n/a | n/a | 930 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human ERG by patch clamp assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182338
(US9145392, 39)Show SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc(N)c1-c1ccncc1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C25H23F4N7/c1-35-13-20(17-2-3-19(26)18(12-17)25(27,28)29)34-23(35)16-6-10-36(11-7-16)24-21(22(30)32-14-33-24)15-4-8-31-9-5-15/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H2,30,32,33) | PDB
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TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182322
(US9145392, 23)Show SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc(N)c1-c1ccccc1F)-c1ccc(F)c(c1)C(F)(F)F |(-5,1.39,;-3.66,2.16,;-3.19,3.63,;-1.65,3.63,;-1.17,2.16,;-2.42,1.26,;-2.42,-.28,;-3.75,-1.05,;-3.75,-2.59,;-2.42,-3.36,;-1.08,-2.59,;-1.08,-1.05,;-2.42,-4.9,;-3.75,-5.67,;-3.75,-7.21,;-2.42,-7.98,;-1.08,-7.21,;.25,-7.98,;-1.08,-5.67,;.25,-4.9,;.25,-3.36,;1.59,-2.59,;2.92,-3.36,;2.92,-4.9,;1.59,-5.67,;1.59,-7.21,;-.56,4.72,;-.96,6.2,;.13,7.29,;1.62,6.89,;2.71,7.98,;2.11,5.34,;.93,4.32,;3.6,4.93,;5.08,4.51,;4.01,6.41,;3.18,3.44,)| Show InChI InChI=1S/C26H23F5N6/c1-36-13-21(16-6-7-20(28)18(12-16)26(29,30)31)35-24(36)15-8-10-37(11-9-15)25-22(23(32)33-14-34-25)17-4-2-3-5-19(17)27/h2-7,12-15H,8-11H2,1H3,(H2,32,33,34) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182321
(US9145392, 22)Show SMILES Cn1cc(nc1C1CCN(CC1)c1ncnc(N)c1-c1cccc(F)c1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C26H23F5N6/c1-36-13-21(16-5-6-20(28)19(12-16)26(29,30)31)35-24(36)15-7-9-37(10-8-15)25-22(23(32)33-14-34-25)17-3-2-4-18(27)11-17/h2-6,11-15H,7-10H2,1H3,(H2,32,33,34) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM224329
(US10080750, Compound 6 | US9321760, 6 | US9662330,...)Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccccc1 Show InChI InChI=1S/C22H25FN6/c23-18-8-6-17(7-9-18)20-21(25)26-15-27-22(20)29-12-10-28(11-13-29)19(14-24)16-4-2-1-3-5-16/h1-9,15,19H,10-14,24H2,(H2,25,26,27) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM224481
(US10080750, Compound 159 | US9321760, 159 | US9662...)Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(F)cc1 Show InChI InChI=1S/C22H24F2N6/c23-17-5-1-15(2-6-17)19(13-25)29-9-11-30(12-10-29)22-20(21(26)27-14-28-22)16-3-7-18(24)8-4-16/h1-8,14,19H,9-13,25H2,(H2,26,27,28) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM224477
(US10080750, Compound 155 | US9321760, 155 | US9662...)Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C23H23F5N6/c24-16-4-1-14(2-5-16)20-21(30)31-13-32-22(20)34-9-7-33(8-10-34)19(12-29)15-3-6-18(25)17(11-15)23(26,27)28/h1-6,11,13,19H,7-10,12,29H2,(H2,30,31,32) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM224338
(US10080750, Compound 15 | US9321760, 15 | US966233...)Show SMILES CN(C)CC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM224350
(US10080750, Compound 27 | US9321760, 27 | US966233...)Show SMILES Nc1ncnc(N2CCN(CC2)C(CN2CCC2)c2ccc(cc2)C(F)(F)F)c1-c1ccc(F)cc1 Show InChI InChI=1S/C26H28F4N6/c27-21-8-4-19(5-9-21)23-24(31)32-17-33-25(23)36-14-12-35(13-15-36)22(16-34-10-1-11-34)18-2-6-20(7-3-18)26(28,29)30/h2-9,17,22H,1,10-16H2,(H2,31,32,33) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
RAC-alpha/RAC-beta/RAC-gamma serine/threonine-protein kinase
(Homo sapiens (Human)) | BDBM182311
(US9145392, 12)Show SMILES Cn1cc(nc1C1CCN(CC1)c1cc(N)ncn1)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C20H20F4N6/c1-29-10-16(13-2-3-15(21)14(8-13)20(22,23)24)28-19(29)12-4-6-30(7-5-12)18-9-17(25)26-11-27-18/h2-3,8-12H,4-7H2,1H3,(H2,25,26,27) | PDB
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| n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Akt (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB
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| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
EMD Serono Research & Development Institute, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
Bioorg Med Chem Lett 28: 3307-3311 (2018)
Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM182372
(US9145392, 73)Show SMILES CN(C)CCn1cc(nc1C1CCN(CC1)c1ncnc(N)c1C=C)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C25H29F4N7/c1-4-18-22(30)31-15-32-24(18)35-9-7-16(8-10-35)23-33-21(14-36(23)12-11-34(2)3)17-5-6-20(26)19(13-17)25(27,28)29/h4-6,13-16H,1,7-12H2,2-3H3,(H2,30,31,32) | PDB
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| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human ERG by patch clamp assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128352
BindingDB Entry DOI: 10.7270/Q2SB49H5 |
More data for this
Ligand-Target Pair | |
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