Found 3004 hits with Last Name = 'roberts' and Initial = 'j' 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 |
|---|
Bromodomain-containing protein 3 [306-416]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [333-460]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [348-455]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [71-194,348-455]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [24-144,306-416]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [44-168,333-460]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [71-194]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [71-194,348-455]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [348-455]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM412656
(US10399974, Example 54)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1)-c1nncn1C |r| Show InChI InChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-27-14-33(23)7)9-10-19(20)30-24-26-13-18-11-15(2)28-22(21(18)31-24)29-16(3)25(4,5)6/h9-14,16H,8H2,1-7H3,(H,28,29)(H,26,30,31)/t16-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| 0.0470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [333-460]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [24-144]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain testis-specific protein [251-382]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [306-416]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain testis-specific protein [21-137,251-382]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241208
(US11046688, Example 50 | US9409907, 50)Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C Show InChI InChI=1S/C24H29N7O/c1-15-26-13-19(31(15)5)16-7-8-18(20(11-16)32-6)29-23-27-12-17-9-10-25-22(21(17)30-23)28-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,28)(H,27,29,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain testis-specific protein [251-382]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0860 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [44-168,333-460]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0870 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50464039
(CHEMBL4245639)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1)-c1nncn1C Show InChI InChI=1S/C24H28N8O/c1-6-33-19-10-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-11-17-9-15(2)27-22(20(17)29-23)32-12-24(3,4)13-32/h7-11,14H,6,12-13H2,1-5H3,(H,25,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0880 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241333
(US10479788, Example 177 | US11046688, Example 177 ...)Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0940 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241338
(US10479788, Example 182 | US11046688, Example 182 ...)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bromodomain-containing protein 3 [24-144,306-416]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM412611
(N-(2-ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)phen...)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CC4(C3)CCOCC4)c2n1)-c1nncn1C Show InChI InChI=1S/C26H30N8O2/c1-4-36-21-12-18(23-32-28-16-33(23)3)5-6-20(21)30-25-27-13-19-11-17(2)29-24(22(19)31-25)34-14-26(15-34)7-9-35-10-8-26/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,27,30,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM412614
(N2-(4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-2-ethox...)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc(C)n1C Show InChI InChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-31-16(3)33(23)7)9-10-19(20)29-24-26-13-18-11-15(2)28-22(21(18)30-24)27-14-25(4,5)6/h9-13H,8,14H2,1-7H3,(H,27,28)(H,26,29,30) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50464037
(CHEMBL4240502)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc(CCN(C)C)n1C Show InChI InChI=1S/C28H39N9O/c1-9-38-22-15-19(26-35-34-23(37(26)8)12-13-36(6)7)10-11-21(22)32-27-29-16-20-14-18(2)31-25(24(20)33-27)30-17-28(3,4)5/h10-11,14-16H,9,12-13,17H2,1-8H3,(H,30,31)(H,29,32,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3 [24-144]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241335
(US9409907, 179)Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C Show InChI InChI=1S/C23H28N8O/c1-14-9-16-11-24-22(29-19(16)20(27-14)25-12-23(2,3)4)28-17-8-7-15(10-18(17)32-6)21-30-26-13-31(21)5/h7-11,13H,12H2,1-6H3,(H,25,27)(H,24,28,29) | PDB
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2 [71-194]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
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| PC cid
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UniChem
| Article
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| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50464040
(CHEMBL4251352)Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc2CCCn12 Show InChI InChI=1S/C25H30N8O/c1-15-11-17-13-26-24(30-21(17)22(28-15)27-14-25(2,3)4)29-18-9-8-16(12-19(18)34-5)23-32-31-20-7-6-10-33(20)23/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,27,28)(H,26,29,30) | PDB
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| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241235
(US10479788, Example 77 | US11046688, Example 77 | ...)Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r| Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ... |
J Med Chem 59: 3671-88 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM412610
(1-(2-((2-ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)...)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CC(C)(C3)C#N)c2n1)-c1nncn1C Show InChI InChI=1S/C24H25N9O/c1-5-34-19-9-16(21-31-27-14-32(21)4)6-7-18(19)29-23-26-10-17-8-15(2)28-22(20(17)30-23)33-12-24(3,11-25)13-33/h6-10,14H,5,12-13H2,1-4H3,(H,26,29,30) | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
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| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50464038
(CHEMBL4250961)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc2CCCn12 Show InChI InChI=1S/C26H32N8O/c1-6-35-20-13-17(24-33-32-21-8-7-11-34(21)24)9-10-19(20)30-25-27-14-18-12-16(2)29-23(22(18)31-25)28-15-26(3,4)5/h9-10,12-14H,6-8,11,15H2,1-5H3,(H,28,29)(H,27,30,31) | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Bromodomain testis-specific protein [21-137,251-382]
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
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| 0.420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241226
(US10479788, Example 68 | US11046688, Example 68 | ...)Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1 Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29) | PDB
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| PDB
Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241226
(US10479788, Example 68 | US11046688, Example 68 | ...)Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1 Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29) | PDB
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| PDB
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PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ... |
J Med Chem 59: 3671-88 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11542
((1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1...)Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |r,TLB:15:16:21:20.13.14,THB:17:16:13:20.21.18,17:18:16.15.22:13,19:18:16.15.22:13,15:14:16.22.17:21| Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 | PDB
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| 0.600 | -52.1 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
Bristol-Myers Squibb Pharmaceutical Research Institute
| Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea... |
J Med Chem 48: 5025-37 (2005)
Article DOI: 10.1021/jm050261p
BindingDB Entry DOI: 10.7270/Q2FN14DM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50225074
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12| Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 | PDB
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| DrugBank
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human DPP4 |
Bioorg Med Chem Lett 17: 6476-80 (2007)
Article DOI: 10.1016/j.bmcl.2007.09.090
BindingDB Entry DOI: 10.7270/Q2B56JGM |
More data for this
Ligand-Target Pair | |
Glutamate receptor
(RABBIT) | BDBM50252103
((2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-MET...)Show SMILES C[C@H](\C=C\C=C(/C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10+,11-,13+/m1/s1 | PDB
UniProtKB/TrEMBL
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| Article
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| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bristol
Curated by PDSP Ki Database
| |
Neuropharmacology 36: 1483-8 (1997)
Article DOI: 10.1016/s0028-3908(97)00161-5
BindingDB Entry DOI: 10.7270/Q2C827T6 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM241207
(US11046688, Example 49 | US9409907, 49)Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1C Show InChI InChI=1S/C24H29N7O/c1-15-18(13-28-31(15)5)16-7-8-19(20(11-16)32-6)29-23-26-12-17-9-10-25-22(21(17)30-23)27-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,27)(H,26,29,30) | PDB
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| Article
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| 0.780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM412658
(US10399974, Example 56)Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1)-c1nncn1C Show InChI InChI=1S/C23H26N8O/c1-4-32-19-12-16(21-29-25-14-30(21)3)7-8-18(19)27-23-24-13-17-11-15(2)26-22(20(17)28-23)31-9-5-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,24,27,28) | PDB
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| 0.820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60... |
J Med Chem 61: 8226-8240 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11541
((1S,3S,5S)-2-[(2S)-2-(adamantan-1-yl)-2-aminoacety...)Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(C3)C1)C2 |r,TLB:15:16:20:19.13.14,THB:17:16:13:19.20.18,17:18:16.15.21:13,15:14:16.21.17:20| Show InChI InChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2/t10?,11?,12?,13-,14+,15+,16-,18?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | -51.1 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
Bristol-Myers Squibb Pharmaceutical Research Institute
| Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea... |
J Med Chem 48: 5025-37 (2005)
Article DOI: 10.1021/jm050261p
BindingDB Entry DOI: 10.7270/Q2FN14DM |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM26277
(N-(3,5-difluorophenyl)-2-{3-[(7-{3-[4-(hydroxymeth...)Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1 Show InChI InChI=1S/C29H33F2N7O4/c1-41-25-14-23-24(15-26(25)42-8-2-5-38-6-3-18(16-39)4-7-38)32-17-33-29(23)35-27-12-22(36-37-27)13-28(40)34-21-10-19(30)9-20(31)11-21/h9-12,14-15,17-18,39H,2-8,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | -50.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
AstraZeneca
| Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence... |
J Med Chem 50: 2213-24 (2007)
Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM26287
(N-(2,3-difluorophenyl)-2-[3-({7-[3-(4-hydroxypiper...)Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(O)CC1 Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-14-19-22(15-24(23)41-11-3-8-37-9-6-18(38)7-10-37)31-16-32-28(19)34-25-12-17(35-36-25)13-26(39)33-21-5-2-4-20(29)27(21)30/h2,4-5,12,14-16,18,38H,3,6-11,13H2,1H3,(H,33,39)(H2,31,32,34,35,36) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | <-50.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
AstraZeneca
| Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence... |
J Med Chem 50: 2213-24 (2007)
Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM26286
(N-(2,3-difluorophenyl)-2-{3-[(7-{3-[4-(2-hydroxyet...)Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCN(CCO)CC1 Show InChI InChI=1S/C29H34F2N8O4/c1-42-24-16-20-23(17-25(24)43-13-3-6-38-7-9-39(10-8-38)11-12-40)32-18-33-29(20)35-26-14-19(36-37-26)15-27(41)34-22-5-2-4-21(30)28(22)31/h2,4-5,14,16-18,40H,3,6-13,15H2,1H3,(H,34,41)(H2,32,33,35,36,37) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | <-50.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
AstraZeneca
| Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence... |
J Med Chem 50: 2213-24 (2007)
Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24 |
More data for this
Ligand-Target Pair | |
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