Found 325 hits with Last Name = 'packman' and Initial = 'k' 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 |
|---|
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12623
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12623
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12619
(2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...)Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12621
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12623
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12622
(2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...)Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12622
(2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...)Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12617
(2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...)Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12617
(2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...)Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50570254
(CHEMBL4865865)Show SMILES CN1CCC(CC1)Oc1ccc(cc1)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to wild-type androgen receptor in human LNCaP cells assessed as inhibition constant incubated for 24 hrs by Cheng-Prusoff equation a... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01563
BindingDB Entry DOI: 10.7270/Q29027KP |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12619
(2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...)Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12617
(2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...)Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12611
(2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...)Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12622
(2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...)Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12620
(2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...)Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1 Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12612
(2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...)Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12620
(2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...)Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1 Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50425732
(ENZALUTAMIDE | US10053433, FC 4.129 | US10806720, ...)Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
UniChem
Similars
| DrugBank
Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to wild-type androgen receptor in human LNCaP cells assessed as inhibition constant incubated for 24 hrs by Cheng-Prusoff equation a... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01563
BindingDB Entry DOI: 10.7270/Q29027KP |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12619
(2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...)Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12616
(2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...)Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM468103
((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-(cyclop...)Show SMILES Cc1cc(OC2CCCC2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:24.25,(-1.92,5.75,;-3.25,4.98,;-4.59,5.75,;-5.92,4.98,;-7.25,5.75,;-8.59,4.98,;-9.99,5.6,;-11.02,4.46,;-10.25,3.13,;-8.75,3.45,;-5.92,3.44,;-4.59,2.67,;-3.25,3.44,;-1.92,2.67,;-1.92,1.13,;-3.25,.36,;-3.25,-1.18,;-1.92,-1.95,;-.59,-1.18,;.88,-1.66,;1.78,-.41,;3.32,-.41,;4.09,.92,;4.09,-1.75,;5.63,-1.75,;6.4,-.41,;7.94,-.41,;8.71,-1.75,;7.94,-3.08,;6.4,-3.08,;8.71,-4.41,;7.94,-5.75,;10.25,-4.41,;11.02,-5.75,;.75,1.13,;.75,2.67,;-.59,3.44,;-.59,4.98,;-.59,.36,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12611
(2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...)Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 24 | -45.2 | n/a | n/a | n/a | n/a | n/a | 7.0 | 37 |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM468000
((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(4-methyl-...)Show SMILES Cc1cc(Oc2ccccc2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-4.48,-.77,;-4.48,.77,;-5.82,1.54,;-5.82,3.08,;-7.15,3.85,;-8.48,3.08,;-9.82,3.85,;-11.15,3.08,;-11.15,1.54,;-9.82,.77,;-8.48,1.54,;-4.48,3.85,;-3.15,3.08,;-3.15,1.54,;-1.82,.77,;-1.82,-.77,;-3.15,-1.54,;-3.15,-3.08,;-1.82,-3.85,;-.48,-3.08,;1.01,-3.48,;1.94,-1.86,;3.48,-1.86,;4.25,-3.19,;4.25,-.53,;5.79,-.53,;6.56,-1.86,;8.1,-1.86,;8.87,-.53,;8.1,.81,;6.56,.81,;8.87,2.14,;8.1,3.48,;10.41,2.14,;11.15,3.43,;.85,-.77,;.85,.77,;-.48,1.54,;-.48,3.08,;-.48,-1.54,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12611
(2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...)Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM467718
((R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(2-methyl-4-(2...)Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:25.26,(-1,4.5,;-2.28,3.77,;-3.62,4.54,;-4.95,3.77,;-6.28,4.54,;-7.62,3.77,;-8.95,4.54,;-10.28,3.77,;-10.28,2.23,;-8.95,1.46,;-7.62,2.23,;-4.95,2.23,;-3.62,1.46,;-2.28,2.23,;-.95,1.46,;-.95,-.08,;-2.28,-.85,;-2.28,-2.39,;-.95,-3.16,;.39,-2.39,;1.85,-2.87,;2.76,-1.62,;4.29,-1.65,;5.09,-.33,;5.04,-3,;6.58,-3,;7.49,-1.75,;8.95,-2.23,;8.95,-3.77,;7.49,-4.24,;10.28,-4.54,;10.28,-6.08,;11.62,-3.77,;11.62,-2.23,;1.72,-.08,;1.72,1.46,;.39,2.23,;.39,3.77,;.39,-.85,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM467367
((R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(4-phenox...)Show SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)cc4)c(=O)[nH]c1c23 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12618
(2,4-Diamino-5-ketopyrimidine 36 | 5-[(5-chloro-2-m...)Show SMILES COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22ClN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12620
(2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...)Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1 Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12612
(2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...)Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50601991
(CHEMBL5206366)Show SMILES CC(C)CC1=NC[C@H](C(C)=C1)n1c2ccnc3sc(C(=O)N[C@@H]4CCC[C@@H]4NC(=O)C=C)c([nH]c1=O)c23 |r,c:9,t:4| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12612
(2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...)Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM468010
((R)-N-(1-Acryloylpiperidin-3-yl)-5-(6-cyclobutoxy-...)Show SMILES Cc1cc(OC2CCC2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:23.24,(-1.8,6.31,;-3.13,5.54,;-4.47,6.31,;-5.8,5.54,;-7.14,6.31,;-8.47,5.54,;-9.96,5.93,;-10.36,4.45,;-8.87,4.05,;-5.8,4,;-4.47,3.23,;-3.13,4,;-1.8,3.23,;-1.8,1.69,;-3.13,.92,;-3.13,-.62,;-1.8,-1.39,;-.47,-.62,;1.14,-.89,;1.88,.36,;3.42,.36,;4.19,1.7,;4.19,-.97,;5.73,-.97,;6.5,.36,;8.04,.36,;8.82,-.97,;8.04,-2.3,;6.5,-2.3,;8.82,-3.64,;10.36,-3.64,;8.04,-4.97,;8.82,-6.31,;.87,1.69,;.87,3.23,;-.47,4,;-.47,5.54,;-.47,.92,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12609
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 66 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM467836
((R)-N-(1-Acryloylpiperidin-3-yl)-5-(3-methyl-5-phe...)Show SMILES Cc1cc(Oc2ccccc2)cnc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:25.26,(-4.18,1.77,;-4.18,3.31,;-5.51,4.08,;-5.51,5.62,;-6.85,6.39,;-8.18,5.62,;-9.51,6.39,;-10.85,5.62,;-10.85,4.08,;-9.51,3.31,;-8.18,4.08,;-4.18,6.39,;-2.84,5.62,;-2.84,4.08,;-1.51,3.31,;-1.51,1.77,;-2.84,1,;-2.84,-.54,;-1.51,-1.31,;-.18,-.54,;1.16,-1.31,;2.37,.26,;3.91,.27,;4.66,1.61,;4.69,-1.06,;6.23,-1.06,;7,.28,;8.54,.28,;9.31,-1.06,;8.54,-2.39,;7,-2.39,;9.31,-3.72,;10.85,-3.72,;8.54,-5.06,;9.31,-6.39,;1.16,1.77,;1.16,3.31,;-.18,4.08,;-.18,5.62,;-.18,1,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12616
(2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...)Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12610
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)Show SMILES CCCC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C21H27N5O3/c1-3-6-18(27)26-11-9-14(10-12-26)24-21-23-13-16(20(22)25-21)19(28)15-7-4-5-8-17(15)29-2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H3,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12608
(2,4-Diamino-5-ketopyrimidine 26 | 4-[4-Amino-5-(2-...)Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C20H25N5O4/c1-3-29-20(27)25-10-8-13(9-11-25)23-19-22-12-15(18(21)24-19)17(26)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12618
(2,4-Diamino-5-ketopyrimidine 36 | 5-[(5-chloro-2-m...)Show SMILES COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22ClN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 133 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM468007
((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-isobuty...)Show SMILES CC(C)Cc1cc(C)c(cn1)-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:22.22,(-9.16,1.88,;-9.16,3.42,;-10.5,4.19,;-7.83,4.19,;-6.5,3.42,;-6.5,1.88,;-5.16,1.11,;-5.16,-.49,;-3.83,1.88,;-3.83,3.42,;-5.16,4.19,;-2.5,1.11,;-2.5,-.43,;-3.83,-1.2,;-3.83,-2.74,;-2.5,-3.51,;-1.16,-2.74,;.32,-3.14,;1.26,-1.52,;2.8,-1.52,;3.57,-2.85,;3.57,-.19,;5.11,-.19,;5.88,1.15,;7.42,1.15,;8.19,-.19,;7.42,-1.52,;5.88,-1.52,;8.19,-2.85,;7.42,-4.19,;9.73,-2.85,;10.5,-1.52,;.17,-.43,;.17,1.11,;-1.16,1.88,;-1.16,3.42,;-1.16,-1.2,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 145 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12604
(2,4-Diamino-5-ketopyrimidine 22 | 5-[(2-methoxyphe...)Show SMILES COc1ccccc1C(=O)c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1N Show InChI InChI=1S/C23H26N6O2/c1-28-11-13-29(14-12-28)17-9-7-16(8-10-17)26-23-25-15-19(22(24)27-23)21(30)18-5-3-4-6-20(18)31-2/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 159 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12609
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 181 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12616
(2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...)Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 193 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM468124
((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-isoprop...)Show SMILES CC(C)Oc1cc(C)c(cn1)-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:22.22,(-10.22,5.69,;-8.88,4.92,;-8.88,3.38,;-7.55,5.69,;-6.22,4.92,;-4.88,5.69,;-3.55,4.92,;-2.22,5.69,;-3.55,3.38,;-4.88,2.61,;-6.22,3.38,;-2.22,2.61,;-2.22,1.07,;-3.55,.3,;-3.55,-1.24,;-2.22,-2.01,;-.88,-1.24,;.49,-1.84,;1.22,-.35,;2.76,-.35,;3.53,.98,;3.53,-1.69,;4.83,-1.69,;5.6,-.35,;7.14,-.35,;7.91,-1.69,;7.14,-3.02,;5.6,-3.02,;7.91,-4.35,;7.14,-5.69,;9.45,-4.35,;10.22,-5.69,;.45,1.07,;.45,2.61,;-.88,3.38,;-.88,4.92,;-.88,.3,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 208 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12608
(2,4-Diamino-5-ketopyrimidine 26 | 4-[4-Amino-5-(2-...)Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C20H25N5O4/c1-3-29-20(27)25-10-8-13(9-11-25)23-19-22-12-15(18(21)24-19)17(26)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,21,22,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 246 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM12624
(2,4-Diamino-5-ketopyrimidine 42 | 2-N-(1-methanesu...)Show SMILES COc1c(F)c(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 267 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1
(Homo sapiens (Human)) | BDBM12610
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)Show SMILES CCCC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C21H27N5O3/c1-3-6-18(27)26-11-9-14(10-12-26)24-21-23-13-16(20(22)25-21)19(28)15-7-4-5-8-17(15)29-2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H3,22,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 278 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1
(Homo sapiens (Human)) | BDBM12609
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 327 | -38.5 | n/a | n/a | n/a | n/a | n/a | 7.0 | 37 |
Hoffmann-La Roche Inc.
| Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... |
J Med Chem 49: 6549-60 (2006)
Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM467845
((R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(6-phenox...)Show SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)nc4)c(=O)[nH]c1c23 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 354 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01026
BindingDB Entry DOI: 10.7270/Q2MK6HZ3 |
More data for this
Ligand-Target Pair | |
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