Found 489 hits with Last Name = 'orme' and Initial = 'jp' 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 |
|---|
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50322823
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM112499
(DACOMITINIB | US8623883, No. 2 | WO2022090481, Exa...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCCCC1 Show InChI InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580186
(CHEMBL5094480)Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cn[nH]c1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580187
(CHEMBL5087815)Show SMILES COc1cc(N2CCC(CC2)N2CCN(C)CC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.920 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50177903
(CHEMBL3814825)Show SMILES CN1CCC(CC1)n1cc(cn1)-c1cnc(N)c(n1)-c1nc2ccccc2n1-c1cccc(NC(=O)C=C)c1 Show InChI InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF as... |
ACS Med Chem Lett 7: 514-9 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00058
BindingDB Entry DOI: 10.7270/Q2474CSN |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580185
(CHEMBL5077378)Show SMILES COc1cc(N2CCC(CC2)N2CCN(C)CC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cn[nH]c1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580188
(CHEMBL5086066)Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Insulin-like growth factor 1 receptor
(Homo sapiens (Human)) | BDBM50029670
(CHEMBL2426277 | US10227342, Example 26)Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R (unknown origin) |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50420961
(CHEMBL2088096)Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc(OC)c1 Show InChI InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili... |
J Med Chem 55: 5003-12 (2012)
Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62 |
More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50420953
(CHEMBL2088260)Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)[nH]n2)cc(OC)c1 Show InChI InChI=1S/C22H25N7O3/c1-14-8-17(29-32-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-18(30-2)12-19(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili... |
J Med Chem 55: 5003-12 (2012)
Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580192
(CHEMBL5078413)Show SMILES CCP(=O)(CC)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(cc2OC)N2CCOCC2)ncc1Cl | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50420959
(CHEMBL2088095)Show SMILES Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1 Show InChI InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.51 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili... |
J Med Chem 55: 5003-12 (2012)
Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553937
(US11325906, Example 1)Show SMILES CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553940
(US11325906, Example 4)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580189
(CHEMBL5087610)Show SMILES COc1cc(N2CCN(C)CC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601780
(CHEMBL5202060)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(nn3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Insulin-like growth factor 1 receptor
(Homo sapiens (Human)) | BDBM50029667
(CHEMBL2426288)Show SMILES COc1ccc(NC(=O)\C=C\CN(C)C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C24H24ClN7O2/c1-31(2)11-6-8-22(33)28-16-9-10-21(34-3)19(13-16)29-24-26-15-18(25)23(30-24)17-14-27-32-12-5-4-7-20(17)32/h4-10,12-15H,11H2,1-3H3,(H,28,33)(H,26,29,30)/b8-6+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R (unknown origin) |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580190
(CHEMBL5087264)Show SMILES COc1cc(N2CCOCC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553947
(US11325906, Example 11)Show SMILES CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601781
(CHEMBL5197101)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50420968
(CHEMBL2088259)Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)[nH]n2)cc(OC)c1 Show InChI InChI=1S/C23H25N7O2/c1-31-19-11-16(12-20(14-19)32-2)6-7-17-13-22(30-29-17)27-21-8-10-25-23(28-21)26-15-18-5-3-4-9-24-18/h3-5,8-14H,6-7,15H2,1-2H3,(H3,25,26,27,28,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.01 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili... |
J Med Chem 55: 5003-12 (2012)
Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50493289
(CHEMBL2426278)Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C27H28ClN7O2/c1-4-25(36)31-21-13-22(24(37-3)14-23(21)35-11-9-34(2)10-12-35)32-27-30-16-19(28)26(33-27)18-15-29-20-8-6-5-7-17(18)20/h4-8,13-16,29H,1,9-12H2,2-3H3,(H,31,36)(H,30,32,33) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR L858R/T970M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50580191
(CHEMBL5081299)Show SMILES COc1cc(N2CCOCC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cn[nH]c1 | PDB
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| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5446
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) | PDB
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| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Insulin-like growth factor 1 receptor
(Homo sapiens (Human)) | BDBM50029685
(CHEMBL3353404 | US10227342, Example 52)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C26H29ClN8O2/c1-6-24(36)30-19-13-20(23(37-5)14-22(19)34(4)12-11-33(2)3)31-26-28-16-18(27)25(32-26)17-15-29-35-10-8-7-9-21(17)35/h6-10,13-16H,1,11-12H2,2-5H3,(H,30,36)(H,28,31,32) | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R (unknown origin) |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM27566
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50446130
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601767
(CHEMBL5190481)Show SMILES Fc1ccc(N2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)c(F)c1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Insulin-like growth factor 1 receptor
(Homo sapiens (Human)) | BDBM50029684
(CHEMBL3353403)Show SMILES COc1cc(N2CC[C@H](C2)N(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 |r| Show InChI InChI=1S/C27H29ClN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35-11-9-17(16-35)34(2)3)32-27-29-15-19(28)26(33-27)18-14-30-36-10-7-6-8-22(18)36/h5-8,10,12-15,17H,1,9,11,16H2,2-4H3,(H,31,37)(H,29,32,33)/t17-/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of IGF1R (unknown origin) |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50420964
(CHEMBL2088100)Show SMILES Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1 Show InChI InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26) | PDB
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| n/a | n/a | 7.94 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili... |
J Med Chem 55: 5003-12 (2012)
Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601776
(CHEMBL5196187)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(F)cc3F)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601779
(CHEMBL5183769)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3cnc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
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| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50084621
(BMN 673 | Talazoparib)Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601768
(CHEMBL5193246)Show SMILES Cc1cnc(N2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Insulin receptor
(Homo sapiens (Human)) | BDBM50029685
(CHEMBL3353404 | US10227342, Example 52)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C26H29ClN8O2/c1-6-24(36)30-19-13-20(23(37-5)14-22(19)34(4)12-11-33(2)3)31-26-28-16-18(27)25(32-26)17-15-29-35-10-8-7-9-21(17)35/h6-10,13-16H,1,11-12H2,2-5H3,(H,30,36)(H,28,31,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of INSR (unknown origin) |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601772
(CHEMBL5177596)Show SMILES Cc1cnc(N2CCN(Cc3ccc4c5CCCCc5c(=O)[nH]c4c3)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601769
(CHEMBL5191396)Show SMILES Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ccccc43)CC2)n1C | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Fibroblast growth factor receptor 1
(Homo sapiens (Human)) | BDBM50420958
(CHEMBL2088094)Show InChI InChI=1S/C15H18BrN7O/c1-3-4-10-6-13(22-21-10)19-14-12(16)8-18-15(20-14)17-7-11-5-9(2)23-24-11/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18,19,20,21,22) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili... |
J Med Chem 55: 5003-12 (2012)
Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62 |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM112499
(DACOMITINIB | US8623883, No. 2 | WO2022090481, Exa...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CCCCC1 Show InChI InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+ | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50322823
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM209932
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-...)Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029669
(CHEMBL2426279)Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C27H29N7O2/c1-4-26(35)30-22-15-23(25(36-3)16-24(22)34-13-11-33(2)12-14-34)32-27-28-10-9-21(31-27)19-17-29-20-8-6-5-7-18(19)20/h4-10,15-17,29H,1,11-14H2,2-3H3,(H,30,35)(H,28,31,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029669
(CHEMBL2426279)Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C27H29N7O2/c1-4-26(35)30-22-15-23(25(36-3)16-24(22)34-13-11-33(2)12-14-34)32-27-28-10-9-21(31-27)19-17-29-20-8-6-5-7-18(19)20/h4-10,15-17,29H,1,11-14H2,2-3H3,(H,30,35)(H,28,31,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601777
(CHEMBL5200723)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(cc3)C(=O)NC)cc2[nH]c1=O | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029670
(CHEMBL2426277 | US10227342, Example 26)Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR L858R/T970M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029670
(CHEMBL2426277 | US10227342, Example 26)Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of EGFR L858R/T970M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay |
J Med Chem 56: 7025-48 (2013)
Article DOI: 10.1021/jm400822z
BindingDB Entry DOI: 10.7270/Q2PN98KQ |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50185140
(AP-26113 | Brigatinib | US11248003, Example Brigat...)Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N1CCN(C)CC1 Show InChI InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) | PDB
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TBA
| Assay Description
Inhibition of Wild type EGFR (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Insulin receptor
(Homo sapiens (Human)) | BDBM50029684
(CHEMBL3353403)Show SMILES COc1cc(N2CC[C@H](C2)N(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 |r| Show InChI InChI=1S/C27H29ClN8O2/c1-5-25(37)31-20-12-21(24(38-4)13-23(20)35-11-9-17(16-35)34(2)3)32-27-29-15-19(28)26(33-27)18-14-30-36-10-7-6-8-22(18)36/h5-8,10,12-15,17H,1,9,11,16H2,2-4H3,(H,31,37)(H,29,32,33)/t17-/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of INSR (unknown origin) |
J Med Chem 57: 8249-67 (2014)
Article DOI: 10.1021/jm500973a
BindingDB Entry DOI: 10.7270/Q2ZS2Z4C |
More data for this
Ligand-Target Pair | |
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