Found 91 hits Enz. Inhib. hit(s) with all data for entry = 50018341 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 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 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
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antibodypedia
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| Purchase
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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 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)) | 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 | |
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 | |
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
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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
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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
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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
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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
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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
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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
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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
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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
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 3 | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| 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 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | 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 |
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Ligand-Target Pair | |
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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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 |
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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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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 |
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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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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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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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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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Ligand-Target Pair |
3D Structure (crystal) |
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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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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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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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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Ligand-Target Pair | |
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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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
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 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) |
Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50528812
(CHEMBL4582951)Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r| Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1 | MMDB
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Ligand-Target Pair | |
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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| | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
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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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| n/a | n/a | 20 | 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 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 4
(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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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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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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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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Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50453699
(CHEMBL5267544)Show InChI InChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+ | MMDB
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Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50453698
(CHEMBL5290674)Show SMILES CCCCC\N=C(\N)N\N=C\c1c[nH]c2ccc(OC(C)C)cc12 Show InChI InChI=1S/C18H27N5O/c1-4-5-6-9-20-18(19)23-22-12-14-11-21-17-8-7-15(10-16(14)17)24-13(2)3/h7-8,10-13,21H,4-6,9H2,1-3H3,(H3,19,20,23)/b22-12+ | MMDB
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Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50452744
(CHEMBL5277621)Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6]C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |TLB:34:35:39:33.32.38,THB:36:35:32:37.39.38,36:37:32:35.40.34,34:33:39:35.40.36| Show InChI InChI=1S/C62H95N19O11/c1-34(2)50(80-55(89)45(27-35-10-4-3-5-11-35)78-53(87)44(28-36-16-18-40(82)19-17-36)74-49(84)33-62-30-37-24-38(31-62)26-39(25-37)32-62)57(91)79-46(29-48(63)83)54(88)77-43(14-8-22-73-61(69)70)58(92)81-23-9-15-47(81)56(90)76-42(13-7-21-72-60(67)68)52(86)75-41(51(64)85)12-6-20-71-59(65)66/h3-5,10-11,16-19,34,37-39,41-47,50,82H,6-9,12-15,20-33H2,1-2H3,(H2,63,83)(H2,64,85)(H,74,84)(H,75,86)(H,76,90)(H,77,88)(H,78,87)(H,79,91)(H,80,89)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t37?,38?,39?,41-,42-,43-,44+,45-,46-,47+,50-,62?/m0/s1 | MMDB
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Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50452745
(CHEMBL5268378)Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]C23[#6]-[#6]-4-[#6]-[#6](-[#6]-[#6](-[#6]-4)-[#6]2)-[#6]3)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1 |TLB:16:17:21:15.14.20,THB:16:15:21:17.22.18,18:17:14:19.21.20,18:19:14:17.22.16| Show InChI InChI=1S/C64H99N17O11/c1-4-92-43-21-19-39(20-22-43)31-47(74-52(83)36-64-33-40-27-41(34-64)29-42(28-40)35-64)56(86)78-48(30-38-13-6-5-7-14-38)58(88)80-53(37(2)3)60(90)79-49(32-51(66)82)57(87)77-46(15-8-9-23-65)61(91)81-26-12-18-50(81)59(89)76-45(17-11-25-73-63(70)71)55(85)75-44(54(67)84)16-10-24-72-62(68)69/h5-7,13-14,19-22,37,40-42,44-50,53H,4,8-12,15-18,23-36,65H2,1-3H3,(H2,66,82)(H2,67,84)(H,74,83)(H,75,85)(H,76,89)(H,77,87)(H,78,86)(H,79,90)(H,80,88)(H4,68,69,72)(H4,70,71,73)/t40?,41?,42?,44-,45-,46-,47+,48-,49-,50+,53-,64?/m0/s1 | MMDB
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Platelet-derived growth factor receptor alpha/beta
(Mus musculus (mouse)) | BDBM50453701
(CHEMBL5282508)Show SMILES Cl.N\C(NCCc1ccc(Cl)c(Cl)c1)=N\N=C\c1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C18H17Cl2N5O.ClH/c19-15-3-1-11(7-16(15)20)5-6-22-18(21)25-24-10-12-9-23-17-4-2-13(26)8-14(12)17;/h1-4,7-10,23,26H,5-6H2,(H3,21,22,25);1H/b24-10+; | MMDB
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