Found 132 hits with Last Name = 'dowarah' 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 |
|---|
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50594620
(CHEMBL5176826)Show SMILES CC(=O)N1N=C(CC1c1ccccc1Cl)c1c(O)c2ccccc2oc1=O |c:4| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(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
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 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
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| | 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50453718
(CHEMBL5287062)Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6](=O)-[#7]-[#6@H](-[#6]P([#8])([#8])=O)-[#6](-[#8])=O Show InChI InChI=1S/C19H32NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18(21)20-17(19(22)23)13-27(24,25)26/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)(H2,24,25,26)/b15-9+,16-11+/t17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(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
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450064
(CHEMBL5270747)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C28H37N3O7/c1-17(2)14-22(26(34)30-23(15-32)28(36)37)29-27(35)24(18(3)4)31-25(33)20-10-12-21(13-11-20)38-16-19-8-6-5-7-9-19/h5-13,17-18,22-24,32H,14-16H2,1-4H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t22-,23-,24-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450062
(CHEMBL5275386)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(OCc2ccccc2)c1)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C28H37N3O7/c1-17(2)13-22(26(34)30-23(15-32)28(36)37)29-27(35)24(18(3)4)31-25(33)20-11-8-12-21(14-20)38-16-19-9-6-5-7-10-19/h5-12,14,17-18,22-24,32H,13,15-16H2,1-4H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t22-,23-,24-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450063
(CHEMBL5272722)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCS)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C17H31N3O6S/c1-9(2)7-11(15(23)19-12(8-21)17(25)26)18-16(24)14(10(3)4)20-13(22)5-6-27/h9-12,14,21,27H,5-8H2,1-4H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t11-,12-,14-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM50453718
(CHEMBL5287062)Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6](=O)-[#7]-[#6@H](-[#6]P([#8])([#8])=O)-[#6](-[#8])=O Show InChI InChI=1S/C19H32NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18(21)20-17(19(22)23)13-27(24,25)26/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)(H2,24,25,26)/b15-9+,16-11+/t17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | 279 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450068
(CHEMBL5275288)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1O)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C21H31N3O7/c1-11(2)9-14(19(28)23-15(10-25)21(30)31)22-20(29)17(12(3)4)24-18(27)13-7-5-6-8-16(13)26/h5-8,11-12,14-15,17,25-26H,9-10H2,1-4H3,(H,22,29)(H,23,28)(H,24,27)(H,30,31)/t14-,15-,17-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 0.216 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450067
(CHEMBL5279750)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1OCc1ccccc1)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C28H37N3O7/c1-17(2)14-21(26(34)30-22(15-32)28(36)37)29-27(35)24(18(3)4)31-25(33)20-12-8-9-13-23(20)38-16-19-10-6-5-7-11-19/h5-13,17-18,21-22,24,32H,14-16H2,1-4H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22-,24-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 0.216 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543539
(CHEMBL4638480)Show SMILES [O-][N+](=O)c1cccc(\C=N\N2C(NC3NC=CS3)c3cc(I)ccc3N=C2c2ccccc2)c1 |c:15,27| Show InChI InChI=1S/C24H19IN6O2S/c25-18-9-10-21-20(14-18)23(29-24-26-11-12-34-24)30(22(28-21)17-6-2-1-3-7-17)27-15-16-5-4-8-19(13-16)31(32)33/h1-15,23-24,26,29H/b27-15+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.760 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of DPP4 (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 5
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM253941
(US9464092, GG | US9527857, GG)Show SMILES CC(C)N1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 Show InChI InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450065
(CHEMBL5286795)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(OCc2ccccc2)c1O)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C28H37N3O8/c1-16(2)13-20(26(35)30-21(14-32)28(37)38)29-27(36)23(17(3)4)31-25(34)19-11-8-12-22(24(19)33)39-15-18-9-6-5-7-10-18/h5-12,16-17,20-21,23,32-33H,13-15H2,1-4H3,(H,29,36)(H,30,35)(H,31,34)(H,37,38)/t20-,21-,23-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50450066
(CHEMBL5283958)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C17H32N4O7/c1-8(2)5-11(15(25)20-12(7-23)17(27)28)19-16(26)13(9(3)4)21-14(24)10(18)6-22/h8-13,22-23H,5-7,18H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)(H,27,28)/t10-,11-,12-,13-/m0/s1 | MMDB
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM253941
(US9464092, GG | US9527857, GG)Show SMILES CC(C)N1CCN(CC1)c1ccc(Nc2ncc3cc4C(=O)NCC5(CCCCC5)n4c3n2)nc1 Show InChI InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543537
(CHEMBL4649180)Show SMILES CC#CCN1C2C(N=C1N1CCC[C@H](N)C1)N(C)C(=O)N(C(C)c1nc(C)c3ccccc3n1)C2=O |r,c:7| Show InChI InChI=1S/C26H32N8O2/c1-5-6-14-33-21-23(30-25(33)32-13-9-10-18(27)15-32)31(4)26(36)34(24(21)35)17(3)22-28-16(2)19-11-7-8-12-20(19)29-22/h7-8,11-12,17-18,21,23H,9-10,13-15,27H2,1-4H3/t17?,18-,21?,23?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of DPP4 (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543538
(CHEMBL4632896)Show SMILES CCOC(=O)c1c(cc(C(C)C)c(C(=O)OCC)c1-c1cc2ccc(cc2[nH]1)-c1ccc2c(C)cccc2c1)C(C)C Show InChI InChI=1S/C37H39NO4/c1-8-41-36(39)33-29(21(3)4)20-30(22(5)6)34(37(40)42-9-2)35(33)32-19-27-14-13-25(18-31(27)38-32)24-15-16-28-23(7)11-10-12-26(28)17-24/h10-22,38H,8-9H2,1-7H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of DPP4 (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543532
(CHEMBL4641140)Show InChI InChI=1S/C17H19NO2S/c1-13-6-9-16(10-7-13)18-21(19,20)17-11-8-14-4-2-3-5-15(14)12-17/h6-12,18H,2-5H2,1H3 | PDB
MMDB
Reactome pathway
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition by florescence assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB
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Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB
MMDB
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| | n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50443280
(CHEMBL5273925)Show SMILES O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(CCCCCC1)C1=CC=CC1 |r,wD:3.2,c:34,t:32,(20.55,-9.63,;21.04,-8.17,;22.54,-7.86,;23.86,-8.65,;23.85,-10.18,;25.21,-10.92,;25,-12.45,;26.22,-13.39,;26.01,-14.92,;27.24,-15.86,;27.03,-17.38,;25.61,-17.96,;25.4,-19.49,;26.62,-20.43,;28.06,-19.84,;28.25,-18.31,;26.52,-10.21,;26.54,-8.67,;25.21,-7.89,;24.21,-9.07,;25.61,-9.7,;20,-7.01,;18.58,-6.4,;18.16,-4.92,;19.06,-3.67,;20.59,-3.61,;21.61,-4.75,;21.35,-6.28,;18.99,-8.17,;17.45,-8.04,;16.84,-9.46,;18.01,-10.48,;19.34,-9.69,)| Show InChI InChI=1S/C29H40NO3/c31-28(29(25-11-6-7-12-25)17-8-1-2-9-18-29)33-27-23-30(20-15-24(27)16-21-30)19-10-22-32-26-13-4-3-5-14-26/h3-7,11,13-14,24,27H,1-2,8-10,12,15-23H2/q+1/t24?,27-,30?/m0/s1 | PDB
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| | n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50528817
(CHEMBL4462530 | US10717746, Example 14 | US2023041...)Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1 |r| Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 | PDB
MMDB
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| PDB
| n/a | n/a | <4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50459995
(CHEMBL4225966 | US11471446, Compound DBA-10)Show InChI InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 | PDB
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| | n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 5
(Homo sapiens (Human)) | BDBM50378657
(CHEMBL1230607)Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) | PDB
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| | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543534
(CHEMBL4647761)Show SMILES CC#CCn1c(cc(=O)n(Cc2nc(C)c3cc(C)ccc3n2)c1=O)N1CCC[C@H](N)C1 |r| Show InChI InChI=1S/C24H28N6O2/c1-4-5-11-29-22(28-10-6-7-18(25)14-28)13-23(31)30(24(29)32)15-21-26-17(3)19-12-16(2)8-9-20(19)27-21/h8-9,12-13,18H,6-7,10-11,14-15,25H2,1-3H3/t18-/m0/s1 | PDB
MMDB
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KEGG
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GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of DPP4 (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543536
(CHEMBL4642801)Show SMILES N[C@@H]1CN(C[C@@H]1c1cc(F)c(F)cc1F)c1ncc(Oc2c[nH]nc2C2=CCC(F)(F)CC2)cn1 |r,t:28| Show InChI InChI=1S/C23H21F5N6O/c24-16-6-18(26)17(25)5-14(16)15-10-34(11-19(15)29)22-30-7-13(8-31-22)35-20-9-32-33-21(20)12-1-3-23(27,28)4-2-12/h1,5-9,15,19H,2-4,10-11,29H2,(H,32,33)/t15-,19-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of DPP4 (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50246253
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1 Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) | PDB
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| | n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50378657
(CHEMBL1230607)Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) | PDB
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| | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50113281
(AT-7519)Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) | PDB
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| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50113281
(AT-7519)Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) | PDB
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| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50459995
(CHEMBL4225966 | US11471446, Compound DBA-10)Show InChI InChI=1S/C15H18Br2N4/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20/h18H,2-8H2,1H3 | MMDB
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| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM50113281
(AT-7519)Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) | PDB
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| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 7
(Homo sapiens (Human)) | BDBM50378657
(CHEMBL1230607)Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) | PDB
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| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50113281
(AT-7519)Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) | PDB
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| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50113281
(AT-7519)Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) | PDB
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| PDB
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM6309
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) | PDB
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| DrugBank
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50454186
(CHEMBL4215914)Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2N)c2[nH]nc(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H27N7O/c1-4-13(10-27)22-19-23-16-15(11(2)3)25-26-17(16)18(24-19)21-9-12-7-5-6-8-14(12)20/h5-8,11,13,27H,4,9-10,20H2,1-3H3,(H,25,26)(H2,21,22,23,24)/t13-/m1/s1 | MMDB
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| | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50543541
(CHEMBL4638352)Show SMILES OC12CC3CC(C1)CC(C3)(C2)N(CC(=O)N1CCC[C@H]1C#N)C(=O)CCCCCl |r,TLB:9:8:4.3.2:6,0:1:4:7.8.9,THB:9:3:6:7.8.10,10:8:4:2.1.6,10:1:4:7.8.9,11:8:4:2.1.6,11:8:4.3.2:6| Show InChI InChI=1S/C22H32ClN3O3/c23-6-2-1-5-19(27)26(14-20(28)25-7-3-4-18(25)13-24)21-9-16-8-17(10-21)12-22(29,11-16)15-21/h16-18,29H,1-12,14-15H2/t16?,17?,18-,21?,22?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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GoogleScholar
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Mizoram University
Curated by ChEMBL
| Assay Description
Inhibition of DPP4 (unknown origin) |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115263
BindingDB Entry DOI: 10.7270/Q2T43XN8 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM6309
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair |
3D Structure (crystal) |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50246253
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1 Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair |
3D Structure (crystal) |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50193086
(CHEMBL3969723)Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/m1/s1 | PDB
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| | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50246253
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1 Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) | PDB
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Ligand-Target Pair | |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM5655
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | PDB
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cyclin-dependent kinase 6
(Homo sapiens (Human)) | BDBM5655
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | PDB
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Ligand-Target Pair |
3D Structure (docked) |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM5655
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | PDB
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Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM5655
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | PDB
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Ligand-Target Pair | |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50453700
(CHEMBL5268358)Show SMILES CCCCC\N=C(\N)N\N=C\c1c[nH]c2ccc(OCC=C(C)C)cc12 |(18.99,-8,;17.85,-6.97,;16.37,-7.44,;15.24,-6.42,;13.77,-6.9,;12.62,-5.87,;11.16,-6.33,;10.25,-5.08,;10.68,-7.81,;9.19,-8.13,;8.71,-9.57,;7.2,-9.89,;6.56,-11.3,;5.05,-11.14,;4.73,-9.64,;3.38,-8.87,;3.38,-7.33,;4.72,-6.56,;4.72,-5.02,;3.38,-4.27,;3.37,-2.73,;2.03,-1.97,;.72,-2.76,;2.02,-.43,;6.04,-7.33,;6.04,-8.87,)| Show InChI InChI=1S/C20H29N5O/c1-4-5-6-10-22-20(21)25-24-14-16-13-23-19-8-7-17(12-18(16)19)26-11-9-15(2)3/h7-9,12-14,23H,4-6,10-11H2,1-3H3,(H3,21,22,25)/b24-14+ | MMDB
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Ligand-Target Pair | |
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