Found 77 hits Enz. Inhib. hit(s) with all data for entry = 50018682 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50611363
(CHEMBL2408776)Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1Cc1cccc(c1)-c1ccccc1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| | 44 | 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 | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50611368
(CHEMBL5274907)Show SMILES Nc1ncnc2n(nc(-c3cc(O)c(Br)c(F)c3)c12)C1CCc2ccccc2C1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.270 | 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 | |
Fibroblast growth factor receptor 3
(Homo sapiens (Human)) | BDBM50611354
(CHEMBL5271030)Show SMILES COc1cc(Br)cc2cc(sc12)-c1nc([C@H]2CCN(C2)C(=O)C=C)n2ccnc(N)c12 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50611354
(CHEMBL5271030)Show SMILES COc1cc(Br)cc2cc(sc12)-c1nc([C@H]2CCN(C2)C(=O)C=C)n2ccnc(N)c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <0.300 | 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 | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50521316
(CHEMBL4560385)Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Cytoplasmic tyrosine-protein kinase BMX
(Homo sapiens (Human)) | BDBM50521316
(CHEMBL4560385)Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 0.900 | 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 | |
Fibroblast growth factor receptor 2
(Homo sapiens (Human)) | BDBM194820
(US9206184, 1 | US9206184, 2)Show SMILES COCc1c(CN2CCNC(=O)C2)n2ncnc(N)c2c1-c1cc2cc(C)cc(OC)c2s1 Show InChI InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27) | 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 | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50611369
(CHEMBL5283460)Show SMILES Nc1ncnc2n(nc(-c3cc(O)c(Br)c(F)c3)c12)[C@H]1CCc2ccccc12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| 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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50258974
(CHEMBL4090601)Show SMILES Nc1ncnc2n(nc(-c3ccc4ccccc4c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-11-5-8-18(13-28)29-23-20(22(24)25-14-26-23)21(27-29)17-10-9-15-6-3-4-7-16(15)12-17/h2-4,6-7,9-10,12,14,18H,1,5,8,11,13H2,(H2,24,25,26)/t18-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| | 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 | |
Fibroblast growth factor receptor 2
(Homo sapiens (Human)) | BDBM50611354
(CHEMBL5271030)Show SMILES COc1cc(Br)cc2cc(sc12)-c1nc([C@H]2CCN(C2)C(=O)C=C)n2ccnc(N)c12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.10 | 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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50611355
(CLN-081 | CLN081 | Cln 081 | Cln-081 | TAS-6417 | ...)Show SMILES CC1=C[C@@H](Cn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc21)NC(=O)C=C |r,t:1| | PDB
MMDB
KEGG
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DrugBank
antibodypedia
GoogleScholar
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| PC cid
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PDB
UniChem
| PDB
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor subfamily 4 group A member 3
(Homo sapiens) | BDBM50521316
(CHEMBL4560385)Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1 | PDB
MMDB
KEGG
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B.MOAD
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Yes
(Homo sapiens (Human)) | BDBM50611365
(CHEMBL5268244)Show SMILES C[C@@H]1[C@@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)O[C@H]([C@@H]1OCC#C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc12 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 2
(Homo sapiens (Human)) | BDBM161389
(US10124003, Ref. Ex. Compound 3 | US10835536, Ex. ...)Show SMILES COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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MCE
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Similars
| PDB
| n/a | n/a | 1.30 | 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) |
Fibroblast growth factor receptor 4
(Homo sapiens (Human)) | BDBM50611354
(CHEMBL5271030)Show SMILES COc1cc(Br)cc2cc(sc12)-c1nc([C@H]2CCN(C2)C(=O)C=C)n2ccnc(N)c12 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | 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 | |
Fibroblast growth factor receptor 3
(Homo sapiens (Human)) | BDBM50611365
(CHEMBL5268244)Show SMILES C[C@@H]1[C@@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)O[C@H]([C@@H]1OCC#C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc12 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.60 | 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 | |
Fibroblast growth factor receptor 3
(Homo sapiens (Human)) | BDBM161389
(US10124003, Ref. Ex. Compound 3 | US10835536, Ex. ...)Show SMILES COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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MCE
PC cid
PC sid
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UniChem
Similars
| | n/a | n/a | 1.60 | 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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50258976
(CHEMBL4095447)Show SMILES Nc1ncnc2n(nc(-c3cccc4ccccc34)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1 | PDB
MMDB
KEGG
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
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| PDB
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50258975
(CHEMBL4094959)Show SMILES Cn1cc(-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c2ccccc12 |r| Show InChI InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
| n/a | n/a | 1.90 | 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) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50611356
(CHEMBL5268867)Show SMILES Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)[C@@H]1CCCN(C1)C(=O)\C=C(\C#N)C1CC1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50611365
(CHEMBL5268244)Show SMILES C[C@@H]1[C@@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)O[C@H]([C@@H]1OCC#C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc12 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Yes
(Homo sapiens (Human)) | BDBM50611364
(CHEMBL5280361)Show SMILES C[C@@H]1[C@@H](COS(=O)(=O)C=C)O[C@H]([C@@H]1OCC#C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc12 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.30 | 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 | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50611356
(CHEMBL5268867)Show SMILES Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)[C@@H]1CCCN(C1)C(=O)\C=C(\C#N)C1CC1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM8793
(7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phen...)Show SMILES CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:10.14,wD:7.7,(-.91,-10.51,;-1.37,-9.04,;-2.87,-8.71,;-3.34,-7.24,;-2.3,-6.11,;-.8,-6.44,;-.33,-7.91,;-2.72,-4.63,;-1.64,-3.52,;-2.06,-2.04,;-3.55,-1.66,;-4.63,-2.76,;-4.21,-4.25,;-4.03,-.2,;-3.12,1.05,;-4.03,2.3,;-3.55,3.76,;-4.69,4.8,;-4.36,6.3,;-2.89,6.77,;-2.56,8.27,;-1.1,8.74,;-.48,10.15,;1.05,10.33,;1.96,9.09,;1.35,7.68,;-.18,7.5,;-1.75,5.73,;-2.08,4.23,;-5.49,1.82,;-6.82,2.59,;-6.82,4.13,;-8.16,1.82,;-8.16,.28,;-6.82,-.49,;-5.49,.28,)| Show InChI InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23- | PDB
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| | n/a | n/a | <3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lyn
(Homo sapiens (Human)) | BDBM8793
(7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phen...)Show SMILES CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:10.14,wD:7.7,(-.91,-10.51,;-1.37,-9.04,;-2.87,-8.71,;-3.34,-7.24,;-2.3,-6.11,;-.8,-6.44,;-.33,-7.91,;-2.72,-4.63,;-1.64,-3.52,;-2.06,-2.04,;-3.55,-1.66,;-4.63,-2.76,;-4.21,-4.25,;-4.03,-.2,;-3.12,1.05,;-4.03,2.3,;-3.55,3.76,;-4.69,4.8,;-4.36,6.3,;-2.89,6.77,;-2.56,8.27,;-1.1,8.74,;-.48,10.15,;1.05,10.33,;1.96,9.09,;1.35,7.68,;-.18,7.5,;-1.75,5.73,;-2.08,4.23,;-5.49,1.82,;-6.82,2.59,;-6.82,4.13,;-8.16,1.82,;-8.16,.28,;-6.82,-.49,;-5.49,.28,)| Show InChI InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23- | PDB
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Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50611360
(CHEMBL5276925)Show SMILES CC#CC(=O)NC1CCC[C@@H]1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| | PDB
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| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50504103
(CHEMBL4463714)Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)-n1nc2c(c1-c1oc3ccc(C)cc3c1C)c(N)n[nH]c2=O |(69.23,-15.99,;67.69,-16.01,;66.93,-17.34,;66.91,-14.68,;65.37,-14.69,;64.59,-13.36,;63.05,-13.37,;62.29,-14.71,;62.27,-12.04,;60.73,-12.05,;59.96,-13.39,;58.43,-13.4,;57.65,-12.07,;58.41,-10.73,;59.94,-10.72,;56.11,-12.08,;55.22,-13.33,;53.76,-12.86,;53.75,-11.33,;55.2,-10.84,;55.67,-9.38,;54.76,-8.14,;55.66,-6.89,;55.33,-5.39,;56.46,-4.36,;57.94,-4.83,;59.08,-3.79,;58.26,-6.33,;57.12,-7.36,;57.14,-8.9,;58.39,-9.79,;52.42,-10.55,;52.42,-9.01,;51.09,-11.33,;51.09,-12.87,;52.42,-13.63,;52.42,-15.17,)| Show InChI InChI=1S/C27H27N7O3/c1-15-7-12-20-19(14-15)16(2)25(37-20)24-22-23(27(36)31-30-26(22)28)32-34(24)18-10-8-17(9-11-18)29-21(35)6-5-13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,28,30)(H,29,35)(H,31,36)/b6-5+ | PDB
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Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM161389
(US10124003, Ref. Ex. Compound 3 | US10835536, Ex. ...)Show SMILES COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | PDB
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| PDB
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair |
3D Structure (crystal) |
Fibroblast growth factor receptor 2
(Homo sapiens (Human)) | BDBM161389
(US10124003, Ref. Ex. Compound 3 | US10835536, Ex. ...)Show SMILES COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | PDB
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3D Structure (crystal) |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50142887
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) | PDB
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Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50611362
(CHEMBL5276538)Show SMILES CC(C)(C)n1nc(-c2ccc(NC(=O)c3cc(ccc3F)C(F)(F)F)cc2)c2c(N)ncnc12 | 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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Tyrosine-protein kinase Fyn
(Homo sapiens (Human)) | BDBM50142887
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19) | PDB
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Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM25116
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) | PDB
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Ligand-Target Pair | |
Tyrosine-protein kinase Fyn
(Homo sapiens (Human)) | BDBM25116
(1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]...)Show InChI InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19) | PDB
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Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50611364
(CHEMBL5280361)Show SMILES C[C@@H]1[C@@H](COS(=O)(=O)C=C)O[C@H]([C@@H]1OCC#C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc12 |r| | PDB
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| | n/a | n/a | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50388180
(CHEMBL2057912)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1 Show InChI InChI=1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25) | PDB
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Ligand-Target Pair | |
Fibroblast growth factor receptor 4
(Homo sapiens (Human)) | BDBM161389
(US10124003, Ref. Ex. Compound 3 | US10835536, Ex. ...)Show SMILES COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | PDB
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| | n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-4
(Homo sapiens (Human)) | BDBM50611357
(CHEMBL5286014)Show SMILES CN(C)C(=O)Cc1ccc(C(=O)c2nn([C@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c(C)c1C |r| | PDB
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| | n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Tyrosine-protein kinase Lyn
(Homo sapiens (Human)) | BDBM50611364
(CHEMBL5280361)Show SMILES C[C@@H]1[C@@H](COS(=O)(=O)C=C)O[C@H]([C@@H]1OCC#C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc12 |r| | PDB
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| | n/a | n/a | 8.90 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM8793
(7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phen...)Show SMILES CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:10.14,wD:7.7,(-.91,-10.51,;-1.37,-9.04,;-2.87,-8.71,;-3.34,-7.24,;-2.3,-6.11,;-.8,-6.44,;-.33,-7.91,;-2.72,-4.63,;-1.64,-3.52,;-2.06,-2.04,;-3.55,-1.66,;-4.63,-2.76,;-4.21,-4.25,;-4.03,-.2,;-3.12,1.05,;-4.03,2.3,;-3.55,3.76,;-4.69,4.8,;-4.36,6.3,;-2.89,6.77,;-2.56,8.27,;-1.1,8.74,;-.48,10.15,;1.05,10.33,;1.96,9.09,;1.35,7.68,;-.18,7.5,;-1.75,5.73,;-2.08,4.23,;-5.49,1.82,;-6.82,2.59,;-6.82,4.13,;-8.16,1.82,;-8.16,.28,;-6.82,-.49,;-5.49,.28,)| Show InChI InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23- | PDB
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Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50611367
(CHEMBL5277058)Show SMILES Nc1ncnc2n(CCN(Cc3ccc(Cl)cc3)C(=O)C=C)nc(-c3cc(O)c(Br)c(F)c3)c12 | PDB
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| | n/a | n/a | 9.70 | n/a | n/a | n/a | n/a | n/a | n/a |
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Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50611366
(CHEMBL5287716)Show SMILES Nc1ncnc2n(CCNc3ccccc3)nc(-c3cc(O)cc(F)c3)c12 | 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 | |
Insulin-like growth factor 1 receptor
(Homo sapiens (Human)) | BDBM50156383
(CHEMBL3785951)Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cc(OC[C@@H]3CCCO3)ccc2F)c2c(N)ncnc12 |r,wU:21.22,wD:11.14,9.9,(4.28,-11.46,;5,-10.46,;6.22,-10.59,;4.36,-9.06,;2.83,-8.9,;2.2,-7.5,;3.1,-6.26,;4.64,-6.41,;5.27,-7.81,;2.74,-4.76,;3.54,-3.45,;2.24,-2.7,;1.42,-3.96,;1.76,-1.24,;2.66,.02,;1.76,1.24,;2.23,2.7,;3.76,2.91,;4.33,4.34,;5.86,4.56,;6.43,5.99,;7.96,6.21,;9.01,5.1,;10.39,5.78,;10.17,7.31,;8.66,7.57,;3.38,5.55,;1.86,5.34,;1.29,3.91,;.07,3.74,;.3,.77,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,)| Show InChI InChI=1S/C27H33FN6O3/c1-17(35)32-6-8-33(9-7-32)18-11-19(12-18)34-14-23(25-26(29)30-16-31-27(25)34)22-13-20(4-5-24(22)28)37-15-21-3-2-10-36-21/h4-5,13-14,16,18-19,21H,2-3,6-12,15H2,1H3,(H2,29,30,31)/t18-,19+,21-/m0/s1 | PDB
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| | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50611356
(CHEMBL5268867)Show SMILES Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)[C@@H]1CCCN(C1)C(=O)\C=C(\C#N)C1CC1 |r| | PDB
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| | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50611357
(CHEMBL5286014)Show SMILES CN(C)C(=O)Cc1ccc(C(=O)c2nn([C@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c(C)c1C |r| | PDB
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| | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM194820
(US9206184, 1 | US9206184, 2)Show SMILES COCc1c(CN2CCNC(=O)C2)n2ncnc(N)c2c1-c1cc2cc(C)cc(OC)c2s1 Show InChI InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27) | PDB
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Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50258974
(CHEMBL4090601)Show SMILES Nc1ncnc2n(nc(-c3ccc4ccccc4c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-11-5-8-18(13-28)29-23-20(22(24)25-14-26-23)21(27-29)17-10-9-15-6-3-4-7-16(15)12-17/h2-4,6-7,9-10,12,14,18H,1,5,8,11,13H2,(H2,24,25,26)/t18-/m1/s1 | PDB
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Fibroblast growth factor receptor 3
(Homo sapiens (Human)) | BDBM194820
(US9206184, 1 | US9206184, 2)Show SMILES COCc1c(CN2CCNC(=O)C2)n2ncnc(N)c2c1-c1cc2cc(C)cc(OC)c2s1 Show InChI InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27) | PDB
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Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM50413999
(CGP77675 | CHEMBL475584)Show SMILES COc1cccc(c1)-c1cn(-c2ccc(CCN3CCC(O)CC3)cc2)c2ncnc(N)c12 Show InChI InChI=1S/C26H29N5O2/c1-33-22-4-2-3-19(15-22)23-16-31(26-24(23)25(27)28-17-29-26)20-7-5-18(6-8-20)9-12-30-13-10-21(32)11-14-30/h2-8,15-17,21,32H,9-14H2,1H3,(H2,27,28,29) | PDB
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Receptor tyrosine-protein kinase erbB-3
(Homo sapiens (Human)) | BDBM50611358
(CHEMBL5285282)Show SMILES CC(=O)N1CCN(CC1)C1CCC(CC1)n1nc(-c2ccc(Oc3ccccc3)c(NC(=O)C=C)c2)c2c(N)ncnc12 |(11.4,-2.63,;10.73,-1.24,;11.6,.03,;9.2,-1.12,;8.53,.27,;7,.39,;6.13,-.88,;6.79,-2.27,;8.33,-2.39,;4.59,-.76,;3.93,.63,;2.39,.75,;1.52,-.52,;2.18,-1.91,;3.72,-2.03,;-.01,-.4,;-.89,.87,;-2.36,.43,;-3.63,1.3,;-3.51,2.85,;-4.79,3.71,;-6.17,3.05,;-7.44,3.92,;-8.83,3.26,;-8.95,1.72,;-10.33,1.06,;-11.6,1.93,;-11.49,3.46,;-10.1,4.13,;-6.29,1.51,;-7.68,.85,;-7.8,-.69,;-6.53,-1.56,;-9.19,-1.35,;-9.31,-2.89,;-5.02,.64,;-2.4,-1.11,;-3.57,-2.1,;-5.02,-1.59,;-3.29,-3.62,;-1.83,-4.13,;-.67,-3.13,;-.95,-1.62,)| | PDB
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