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Compile Data Set for Download or QSAR

Found 1781 hits with Last Name = 'ryan' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061031
PNG
((S)-1-[(S)-2-(4-Benzenesulfonylaminocarbonyl-benzo...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C39H45F2N5O8S/c1-24(2)31(33(47)39(40,41)38(52)42-22-21-26-12-7-5-8-13-26)43-36(50)30-16-11-23-46(30)37(51)32(25(3)4)44-34(48)27-17-19-28(20-18-27)35(49)45-55(53,54)29-14-9-6-10-15-29/h5-10,12-15,17-20,24-25,30-32H,11,16,21-23H2,1-4H3,(H,42,52)(H,43,50)(H,44,48)(H,45,49)/t30-,31-,32-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029246
PNG
(1-[5-(4-Benzofuran-7-yl-piperazin-1-ylmethyl)-thio...)
Show SMILES O=C1CCCCN1Cc1ccc(CN2CCN(CC2)c2cccc3ccoc23)s1
Show InChI InChI=1S/C23H27N3O2S/c27-22-6-1-2-10-26(22)17-20-8-7-19(29-20)16-24-11-13-25(14-12-24)21-5-3-4-18-9-15-28-23(18)21/h3-5,7-9,15H,1-2,6,10-14,16-17H2
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0.0700n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101


J Med Chem 38: 4198-210 (1995)


BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12 |r|
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system by mass...


ACS Med Chem Lett 7: 100-4 (2016)


BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50029257
PNG
((3-((4-(2-isopropoxyphenyl)piperazin-1-yl)methyl)p...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)CC1
Show InChI InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards alpha-1A adrenergic receptors using alpha1A ligand WB4101


J Med Chem 37: 1060-2 (1994)


BindingDB Entry DOI: 10.7270/Q23R0RXB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone


J Med Chem 38: 4198-210 (1995)


BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.200n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50064563
PNG
(CHEMBL61816 | [3-(4-Benzofuran-6-yl-piperazin-1-yl...)
Show SMILES O=C(N1CCCCC1)c1cccc(CN2CCN(CC2)c2ccc3ccoc3c2)c1
Show InChI InChI=1S/C25H29N3O2/c29-25(28-10-2-1-3-11-28)22-6-4-5-20(17-22)19-26-12-14-27(15-13-26)23-8-7-21-9-16-30-24(21)18-23/h4-9,16-18H,1-3,10-15,19H2
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0.210n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex


J Med Chem 41: 1997-2009 (1998)


Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036095
PNG
(2-[5-Cyclohexanesulfonylamino-2-(4-fluoro-phenyl)-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(NS(=O)(=O)C2CCCCC2)c1=O)-c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
Show InChI InChI=1S/C28H40BFN4O6S/c1-18(2)24(29-39-27(3,4)28(5,6)40-29)32-23(35)17-34-25(19-12-14-20(30)15-13-19)31-16-22(26(34)36)33-41(37,38)21-10-8-7-9-11-21/h12-16,18,21,24,33H,7-11,17H2,1-6H3,(H,32,35)
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0.210n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA


J Med Chem 38: 98-108 (1995)


BindingDB Entry DOI: 10.7270/Q2JW8CX7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029262
PNG
(Pentanoic acid {5-[4-(2-isopropoxy-phenyl)-piperaz...)
Show SMILES CCCCC(=O)N(C)Cc1ccc(CN2CCN(CC2)c2ccccc2OC(C)C)n1C
Show InChI InChI=1S/C26H40N4O2/c1-6-7-12-26(31)27(4)19-22-13-14-23(28(22)5)20-29-15-17-30(18-16-29)24-10-8-9-11-25(24)32-21(2)3/h8-11,13-14,21H,6-7,12,15-20H2,1-5H3
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0.25n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101


J Med Chem 38: 4198-210 (1995)


BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410611
PNG
(CHEMBL414669)
Show SMILES CN(N1CCN(C)CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H33N7O2S/c1-30-14-16-32(17-15-30)31(2)24-28-21(18-35-24)19-6-8-20(9-7-19)22(33)29-25(10-4-3-5-11-25)23(34)27-13-12-26/h6-9,18H,3-5,10-11,13-17H2,1-2H3,(H,27,34)(H,29,33)
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0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410588
PNG
(CHEMBL200708)
Show SMILES CC(C)(C)N1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-26(2,3)33-17-15-32(16-18-33)25-30-22(19-36-25)20-7-9-21(10-8-20)23(34)31-27(11-5-4-6-12-27)24(35)29-14-13-28/h7-10,19H,4-6,11-12,14-18H2,1-3H3,(H,29,35)(H,31,34)
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0.290n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50355063
PNG
(CHEMBL1834619)
Show SMILES Cc1nn(-c2ccc(cn2)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)c(=O)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C31H32ClN5O2/c1-20-24-8-6-9-26(32)29(24)31(39)37(35-20)28-14-12-23(18-33-28)30(38)34-27-10-5-7-22-17-21(11-13-25(22)27)19-36-15-3-2-4-16-36/h6,8-9,11-14,17-18,27H,2-5,7,10,15-16,19H2,1H3,(H,34,38)/t27-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
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)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50064537
PNG
(CHEMBL293658 | {3-[4-(2,3-Dihydro-benzo[1,4]dioxin...)
Show SMILES O=C(N1CCCCC1)c1cccc(CN2CCN(CC2)C2COc3ccccc3O2)c1
Show InChI InChI=1S/C25H31N3O3/c29-25(28-11-4-1-5-12-28)21-8-6-7-20(17-21)18-26-13-15-27(16-14-26)24-19-30-22-9-2-3-10-23(22)31-24/h2-3,6-10,17,24H,1,4-5,11-16,18-19H2
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0.340n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex


J Med Chem 41: 1997-2009 (1998)


Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061028
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNCc1ccccc1
Show InChI InChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061047
PNG
(((S)-2,2-Difluoro-5-methyl-4-{[(S)-1-((S)-3-methyl...)
Show SMILES CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061043
PNG
(CHEMBL106592 | [(S)-1-((S)-2-{(S)-3,3-Difluoro-1-i...)
Show SMILES CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNC(=O)c1cccnc1
Show InChI InChI=1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.370n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity with Dopamine receptor D2 using membranes prepared from rat striatum


J Med Chem 41: 1997-2009 (1998)


Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.370n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine D2 receptors in rat brain synaptosomal preparations


J Med Chem 37: 1060-2 (1994)


BindingDB Entry DOI: 10.7270/Q23R0RXB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061037
PNG
(CHEMBL302961 | {(S)-1-[(S)-2-((S)-3-Carbamoyl-3,3-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(N)=O
Show InChI InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141902
PNG
(CHEMBL3758602)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50058357
PNG
(1-[(S)-3-Methyl-2-(4-phenoxy-benzoylamino)-butyryl...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-27(38)22-11-8-16-35(22)28(39)24(18(3)4)34-26(37)19-12-14-21(15-13-19)40-20-9-6-5-7-10-20/h5-7,9-10,12-15,17-18,22-24H,8,11,16H2,1-4H3,(H,33,38)(H,34,37)/t22?,23?,24-/m0/s1
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0.410n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay


J Med Chem 40: 1876-85 (1997)


Article DOI: 10.1021/jm960819g
BindingDB Entry DOI: 10.7270/Q2X92BZJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50029268
PNG
(Azepan-1-yl-{5-[4-(2-isopropoxy-phenyl)-piperazin-...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cc(cs2)C(=O)N2CCCCCC2)CC1
Show InChI InChI=1S/C25H35N3O2S/c1-20(2)30-24-10-6-5-9-23(24)27-15-13-26(14-16-27)18-22-17-21(19-31-22)25(29)28-11-7-3-4-8-12-28/h5-6,9-10,17,19-20H,3-4,7-8,11-16,18H2,1-2H3
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0.410n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101


J Med Chem 38: 4198-210 (1995)


BindingDB Entry DOI: 10.7270/Q2GX4C61
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50058376
PNG
(4-((E)-2-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-iso...)
Show SMILES CCOC(=O)c1ccc(\C=C\C(=O)N[C@@H](C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C28H36F3N3O6/c1-6-40-27(39)19-12-9-18(10-13-19)11-14-21(35)32-23(17(4)5)26(38)34-15-7-8-20(34)25(37)33-22(16(2)3)24(36)28(29,30)31/h9-14,16-17,20,22-23H,6-8,15H2,1-5H3,(H,32,35)(H,33,37)/b14-11+/t20?,22?,23-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay


J Med Chem 40: 1876-85 (1997)


Article DOI: 10.1021/jm960819g
BindingDB Entry DOI: 10.7270/Q2X92BZJ
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410609
PNG
(CHEMBL198798)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C29H38N6O2S/c30-15-16-31-27(37)29(13-3-1-4-14-29)33-26(36)23-9-7-22(8-10-23)25-21-38-28(32-25)35-19-11-24(12-20-35)34-17-5-2-6-18-34/h7-10,21,24H,1-6,11-14,16-20H2,(H,31,37)(H,33,36)
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0.450n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50064529
PNG
(Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-y...)
Show SMILES COc1ccccc1N1CCN(Cc2cccc(c2)C(=O)N2CCCCCC2)CC1
Show InChI InChI=1S/C25H33N3O2/c1-30-24-12-5-4-11-23(24)27-17-15-26(16-18-27)20-21-9-8-10-22(19-21)25(29)28-13-6-2-3-7-14-28/h4-5,8-12,19H,2-3,6-7,13-18,20H2,1H3
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0.460n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex


J Med Chem 41: 1997-2009 (1998)


Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410590
PNG
(CHEMBL200543)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCN(CC1)C1CCOCC1
Show InChI InChI=1S/C28H36N6O3S/c29-12-13-30-26(36)28(10-2-1-3-11-28)32-25(35)22-6-4-21(5-7-22)24-20-38-27(31-24)34-16-14-33(15-17-34)23-8-18-37-19-9-23/h4-7,20,23H,1-3,8-11,13-19H2,(H,30,36)(H,32,35)
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0.470n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410587
PNG
(CHEMBL200602)
Show SMILES COCCN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C26H34N6O3S/c1-35-18-17-31-13-15-32(16-14-31)25-29-22(19-36-25)20-5-7-21(8-6-20)23(33)30-26(9-3-2-4-10-26)24(34)28-12-11-27/h5-8,19H,2-4,9-10,12-18H2,1H3,(H,28,34)(H,30,33)
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0.480n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.5n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035500
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay


J Med Chem 40: 1876-85 (1997)


Article DOI: 10.1021/jm960819g
BindingDB Entry DOI: 10.7270/Q2X92BZJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141610
PNG
(CHEMBL3759096)
Show SMILES Cn1nccc1-c1nc2c(COC2(C)C)c(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
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<0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141610
PNG
(CHEMBL3759096)
Show SMILES Cn1nccc1-c1nc2c(COC2(C)C)c(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
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<0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410607
PNG
(CHEMBL200744)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(OC2CCNCC2)n1
Show InChI InChI=1S/C24H29N5O3S/c25-12-15-27-22(31)24(10-2-1-3-11-24)29-21(30)18-6-4-17(5-7-18)20-16-33-23(28-20)32-19-8-13-26-14-9-19/h4-7,16,19,26H,1-3,8-11,13-15H2,(H,27,31)(H,29,30)
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0.570n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031210
PNG
(2-((S)-2-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-m...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
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0.580n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410571
PNG
(CHEMBL200287)
Show SMILES CC(C)NC1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-19(2)30-22-10-16-33(17-11-22)26-31-23(18-36-26)20-6-8-21(9-7-20)24(34)32-27(12-4-3-5-13-27)25(35)29-15-14-28/h6-9,18-19,22,30H,3-5,10-13,15-17H2,1-2H3,(H,29,35)(H,32,34)
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0.590n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50357645
PNG
(CHEMBL1738719)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2nccc(N3CCOCC3)c2c1
Show InChI InChI=1S/C24H20ClFN4O3S/c25-24-22(29-34(31,32)19-4-2-18(26)3-5-19)14-17(15-28-24)16-1-6-21-20(13-16)23(7-8-27-21)30-9-11-33-12-10-30/h1-8,13-15,29H,9-12H2
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisp...


J Med Chem 54: 4735-51 (2011)


Article DOI: 10.1021/jm200386s
BindingDB Entry DOI: 10.7270/Q2FB53C5
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125339
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(COC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O5S/c1-6-10-26-31-24(7-2)27(28(30)35)34(26)16-20-13-14-22(21(15-20)17-38-5)23-11-8-9-12-25(23)40(36,37)33-29-18(3)19(4)32-39-29/h8-9,11-15,33H,6-7,10,16-17H2,1-5H3,(H2,30,35)
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50064536
PNG
(Azocan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-...)
Show SMILES CC(C)Oc1ccccc1N1CCN(Cc2cccc(c2)C(=O)N2CCCCCCC2)CC1
Show InChI InChI=1S/C28H39N3O2/c1-23(2)33-27-14-7-6-13-26(27)30-19-17-29(18-20-30)22-24-11-10-12-25(21-24)28(32)31-15-8-4-3-5-9-16-31/h6-7,10-14,21,23H,3-5,8-9,15-20,22H2,1-2H3
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0.600n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex


J Med Chem 41: 1997-2009 (1998)


Article DOI: 10.1021/jm970164z
BindingDB Entry DOI: 10.7270/Q2KK9CG0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50357674
PNG
(CHEMBL1914739)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2ncc(nc2c1)N1CCC(F)(F)CC1
Show InChI InChI=1S/C24H19ClF3N5O2S/c25-23-21(32-36(34,35)18-4-2-17(26)3-5-18)12-16(13-30-23)15-1-6-19-20(11-15)31-22(14-29-19)33-9-7-24(27,28)8-10-33/h1-6,11-14,32H,7-10H2
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisp...


J Med Chem 54: 4735-51 (2011)


Article DOI: 10.1021/jm200386s
BindingDB Entry DOI: 10.7270/Q2FB53C5
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50355057
PNG
(CHEMBL1834751)
Show SMILES Cc1nn(-c2ccc(cn2)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)c(=O)c2c(F)ccc(F)c12 |r|
Show InChI InChI=1S/C31H31F2N5O2/c1-19-28-24(32)11-12-25(33)29(28)31(40)38(36-19)27-13-9-22(17-34-27)30(39)35-26-7-5-6-21-16-20(8-10-23(21)26)18-37-14-3-2-4-15-37/h8-13,16-17,26H,2-7,14-15,18H2,1H3,(H,35,39)/t26-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50355062
PNG
(CHEMBL1834752)
Show SMILES Cc1nn(-c2ccc(cn2)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)c(=O)c2c(F)cccc12 |r|
Show InChI InChI=1S/C31H32FN5O2/c1-20-24-8-6-9-26(32)29(24)31(39)37(35-20)28-14-12-23(18-33-28)30(38)34-27-10-5-7-22-17-21(11-13-25(22)27)19-36-15-3-2-4-16-36/h6,8-9,11-14,17-18,27H,2-5,7,10,15-16,19H2,1H3,(H,34,38)/t27-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human B1 receptor


J Med Chem 54: 7232-46 (2011)


Article DOI: 10.1021/jm200808v
BindingDB Entry DOI: 10.7270/Q28C9WP1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
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