Found 34491 hits with Last Name = 'li' and Initial = 'n' 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 |
|---|
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581548
(CHEMBL5085124)Show SMILES [H][C@@]12CS[C@@H](CCCCC(=O)NCCOCCOCCC(=O)NC[C@@H]3NC(=O)[C@H](C)NC(=O)CCSCc4cc5CSCCNC(=O)[C@]6(C)CCCN6C(=O)[C@H](Cc6ccc(OC)cc6)NC(=O)[C@@H](NC(=O)[C@@H]6[C@@H]7CCN6C(=O)[C@H](Cc6cn(Cc8cn(nn8)-c(c5)c4)c4ccc(F)cc64)NC(=O)[C@H](Cc4cccc(C\C=C\CO7)c4)NC3=O)[C@H](C)O)[C@]1([H])NC(=O)N2 |r,t:119| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.000600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET ultra assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581547
(CHEMBL5081349)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:97| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.000930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET ultra assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50469417
(CHEMBL4293023)Show SMILES [H][C@]12C[C@H](C[C@@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 0.00120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra... |
J Med Chem 61: 9722-9737 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J |
More data for this
Ligand-Target Pair | |
Enoyl-acyl-carrier protein reductase
(Plasmodium falciparum) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
MMDB
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PDB
UniChem
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Similars
| MMDB
PDB
Article
PubMed
| 0.00190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Immunology
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum ENR in presence of EGCG by dilution assay |
J Med Chem 50: 765-75 (2007)
Article DOI: 10.1021/jm061154d
BindingDB Entry DOI: 10.7270/Q2QJ7J4Q |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093352
(CHEMBL3586678)Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581546
(CHEMBL5084416)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:97| | PDB
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PC cid
PC sid
UniChem
| Article
PubMed
| 0.00239 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET ultra assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50398057
(CHEMBL2181924)Show InChI InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2 | PDB
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| | 0.00250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093351
(CHEMBL3585362)Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093355
(CHEMBL3586677)Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H23F2N7O2S/c1-31-15-6-14(7-23-8-15)29-5-3-16-17(10-29)32-20(26-16)27-19(30)24-4-2-13-9-28(12-25-13)11-18(21)22/h6-9,12,18H,2-5,10-11H2,1H3,(H2,24,26,27,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043393
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1 Show InChI InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00365 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043396
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-na...)Show SMILES Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1 Show InChI InChI=1S/C23H22N8O5/c24-19-18-20(31-23(25)30-19)27-10-11(28-18)9-26-15-6-5-14(12-3-1-2-4-13(12)15)21(34)29-16(22(35)36)7-8-17(32)33/h1-6,10,16,26H,7-9H2,(H,29,34)(H,32,33)(H,35,36)(H4,24,25,27,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00455 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043399
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12 Show InChI InChI=1S/C25H25N7O5/c1-32(12-13-10-17-21(26)30-25(27)31-22(17)28-11-13)19-8-6-16(14-4-2-3-5-15(14)19)23(35)29-18(24(36)37)7-9-20(33)34/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,28,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00465 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
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KEGG
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| MMDB
PDB
PubMed
| 0.00482 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043395
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12 Show InChI InChI=1S/C26H27N7O5/c1-13-14(11-29-23-21(13)22(27)31-26(28)32-23)12-33(2)19-9-7-17(15-5-3-4-6-16(15)19)24(36)30-18(25(37)38)8-10-20(34)35/h3-7,9,11,18H,8,10,12H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,29,31,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00484 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50184069
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 | PDB
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| PDB
Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Medicinal Chemistry Merck & Co.
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells |
Bioorg Med Chem Lett 16: 2595-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.051
BindingDB Entry DOI: 10.7270/Q2HT2NX8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043400
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)Show SMILES Cc1c(CNc2ccc(C(=O)NC(CCC(O)=O)C(O)=O)c3ccccc23)cnc2nc(N)nc(N)c12 Show InChI InChI=1S/C25H25N7O5/c1-12-13(11-29-22-20(12)21(26)31-25(27)32-22)10-28-17-7-6-16(14-4-2-3-5-15(14)17)23(35)30-18(24(36)37)8-9-19(33)34/h2-7,11,18,28H,8-10H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,29,31,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00508 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043398
(2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-...)Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)ccc2n1 Show InChI InChI=1S/C25H24N6O5/c26-22-17-11-13(5-7-19(17)30-25(27)31-22)12-28-18-8-6-16(14-3-1-2-4-15(14)18)23(34)29-20(24(35)36)9-10-21(32)33/h1-8,11,20,28H,9-10,12H2,(H,29,34)(H,32,33)(H,35,36)(H4,26,27,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043394
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-am...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12 Show InChI InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00522 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
PubMed
| 0.00528 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
The compound was tested for its inhibitory activity against Dihydrofolate reductase derived from L1210 cells. |
J Med Chem 35: 332-7 (1992)
BindingDB Entry DOI: 10.7270/Q2N58KBS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50008293
(2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmeth...)Show SMILES Nc1nc(N)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C23H23N7O5/c1-2-9-30(12-13-10-16-19(24)28-23(25)29-20(16)26-11-13)15-5-3-14(4-6-15)21(33)27-17(22(34)35)7-8-18(31)32/h1,3-6,10-11,17H,7-9,12H2,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,26,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00585 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
The compound was tested for its inhibitory activity against dihydrofolate reductase(DHFR) derived from L1210 cells. |
J Med Chem 35: 332-7 (1992)
BindingDB Entry DOI: 10.7270/Q2N58KBS |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093356
(CHEMBL3586676)Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCF)cn3)sc2C1 Show InChI InChI=1S/C20H24FN7O2S/c1-30-16-8-15(9-22-10-16)28-6-3-17-18(12-28)31-20(25-17)26-19(29)23-5-2-14-11-27(7-4-21)13-24-14/h8-11,13H,2-7,12H2,1H3,(H2,23,25,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50008292
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)Show SMILES Cc1c(CN(CC#C)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12 Show InChI InChI=1S/C24H25N7O5/c1-3-10-31(12-15-11-27-21-19(13(15)2)20(25)29-24(26)30-21)16-6-4-14(5-7-16)22(34)28-17(23(35)36)8-9-18(32)33/h1,4-7,11,17H,8-10,12H2,2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00687 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
The compound was tested for its inhibitory activity against dihydrofolate reductase(DHFR) derived from L1210 cells. |
J Med Chem 35: 332-7 (1992)
BindingDB Entry DOI: 10.7270/Q2N58KBS |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581547
(CHEMBL5081349)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:97| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00736 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase pim-3
(Homo sapiens (Human)) | BDBM248955
(US9434725, 186)Show SMILES COc1ccc(nc1N1CCC[C@H](N)C1)-n1ncc2cnc(cc12)-c1cncc(C)n1 |r| Show InChI InChI=1S/C22H24N8O/c1-14-9-24-12-18(27-14)17-8-19-15(10-25-17)11-26-30(19)21-6-5-20(31-2)22(28-21)29-7-3-4-16(23)13-29/h5-6,8-12,16H,3-4,7,13,23H2,1-2H3/t16-/m0/s1 | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift as... |
J Med Chem 60: 4458-4473 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00418
BindingDB Entry DOI: 10.7270/Q2H997PN |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581545
(CHEMBL5084902)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:94| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00813 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET ultra assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581544
(CHEMBL5086475)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:83| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00826 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093354
(CHEMBL3586679)Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H22F3N7O2S/c1-32-15-6-14(7-24-8-15)30-5-3-16-17(10-30)33-19(27-16)28-18(31)25-4-2-13-9-29(12-26-13)11-20(21,22)23/h6-9,12H,2-5,10-11H2,1H3,(H2,25,27,28,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.00900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581544
(CHEMBL5086475)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:83| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00940 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET ultra assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50573166
(CHEMBL4869783)Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1)C1=CCOCC1 |r,t:37| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide 1
(Homo sapiens (Human)) | BDBM50356281
(CHEMBL1910953)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C163H269N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221,264-265H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83-,84-,85+,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m0/s1 | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay |
Bioorg Med Chem Lett 21: 6705-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093395
(CHEMBL3586674)Show SMILES CCCn1cnc(CCNC(=O)Nc2nc3CCN(Cc3s2)c2cncc(OC)c2)c1 Show InChI InChI=1S/C21H27N7O2S/c1-3-7-27-12-15(24-14-27)4-6-23-20(29)26-21-25-18-5-8-28(13-19(18)31-21)16-9-17(30-2)11-22-10-16/h9-12,14H,3-8,13H2,1-2H3,(H2,23,25,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581548
(CHEMBL5085124)Show SMILES [H][C@@]12CS[C@@H](CCCCC(=O)NCCOCCOCCC(=O)NC[C@@H]3NC(=O)[C@H](C)NC(=O)CCSCc4cc5CSCCNC(=O)[C@]6(C)CCCN6C(=O)[C@H](Cc6ccc(OC)cc6)NC(=O)[C@@H](NC(=O)[C@@H]6[C@@H]7CCN6C(=O)[C@H](Cc6cn(Cc8cn(nn8)-c(c5)c4)c4ccc(F)cc64)NC(=O)[C@H](Cc4cccc(C\C=C\CO7)c4)NC3=O)[C@H](C)O)[C@]1([H])NC(=O)N2 |r,t:119| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide 1
(Homo sapiens (Human)) | BDBM50356281
(CHEMBL1910953)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C163H269N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221,264-265H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83-,84-,85+,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m0/s1 | PDB
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in the absence of MgCl2 |
Bioorg Med Chem Lett 21: 6705-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50573157
(CHEMBL4850297)Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1)C1=CCOCC1 |t:38| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093417
(CHEMBL3586672)Show InChI InChI=1S/C18H25N5O3S/c1-3-7-26-8-5-20-17(24)22-18-21-15-4-6-23(12-16(15)27-18)13-9-14(25-2)11-19-10-13/h9-11H,3-8,12H2,1-2H3,(H2,20,21,22,24) | PDB
MMDB
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Reactome pathway
KEGG
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PubMed
| 0.0110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Proprotein convertase subtilisin/kexin type 9
(Homo sapiens (Human)) | BDBM50581546
(CHEMBL5084416)Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:97| | PDB
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| 0.0114 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50573177
(CHEMBL4167702)Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccnc(c1)-c1ccc(CN2CCN(CC2)C(C)C)cc1F)N1CCOCC1 | PDB
MMDB
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| PDB
Article
PubMed
| 0.0126 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093437
(CHEMBL3586668)Show InChI InChI=1S/C20H32O2/c1-19-7-5-14(21)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-22-18(12)20/h12-18,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17+,18+,19+,20+/m1/s1 | PDB
MMDB
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Reactome pathway
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| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50043397
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4CCCCc34)cnc2n1 Show InChI InChI=1S/C24H27N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h5-6,9,11,18,27H,1-4,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31) | PDB
MMDB
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KEGG
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UniChem
| PubMed
| 0.0131 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute
Curated by ChEMBL
| Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells |
J Med Chem 36: 4161-71 (1994)
BindingDB Entry DOI: 10.7270/Q2BC3XNB |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide 1
(Homo sapiens (Human)) | BDBM50184069
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 | PDB
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PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay |
Bioorg Med Chem Lett 21: 6705-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50184069
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 | PDB
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| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs |
Bioorg Med Chem Lett 22: 3941-5 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50385312
(CHEMBL2035984)Show SMILES Fc1cc(cc(F)c1Cl)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C30H27ClF2N6O3/c31-25-20(32)9-16(10-21(25)33)23-14-36-30(5-1-2-6-30)28(42)39(23)15-24(40)37-18-8-17-11-29(12-22(17)35-13-18)19-4-3-7-34-26(19)38-27(29)41/h3-4,7-10,13,23,36H,1-2,5-6,11-12,14-15H2,(H,37,40)(H,34,38,41)/t23-,29-/m0/s1 | PDB
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| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs |
Bioorg Med Chem Lett 22: 3941-5 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM362044
(US10272077, Example 4 | US9833448, Example 4)Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1c(F)ccc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1 | PDB
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| US Patent
| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q25X2C8C |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM362044
(US10272077, Example 4 | US9833448, Example 4)Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1c(F)ccc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1 | PDB
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| US Patent
| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel... |
US Patent US9833448 (2017)
BindingDB Entry DOI: 10.7270/Q2BP052K |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50450717
(CHEMBL317087)Show InChI InChI=1S/C9H10BrClN2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1 | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand |
Bioorg Med Chem Lett 8: 2797-802 (1999)
BindingDB Entry DOI: 10.7270/Q23J3FGV |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50573167
(CHEMBL4858875)Show SMILES COc1ncc(cc1S(=O)(=O)Nc1cncc(c1)-c1ccc(CN2C[C@H](C)N(C)[C@H](C)C2)cc1)C1=CCOCC1 |r,t:38| | PDB
MMDB
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| Article
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| 0.0158 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01102
BindingDB Entry DOI: 10.7270/Q2N87FKX |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50469413
(CHEMBL4286231)Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C31H41N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h5-14,21,24,26-29,35H,1,15-20H2,2-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1 | PDB
UniProtKB/TrEMBL
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PC sid
UniChem
| Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra... |
J Med Chem 61: 9722-9737 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50385311
(CHEMBL2035985)Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)c(Cl)c(F)c1 |r| Show InChI InChI=1S/C31H29ClF2N6O3/c1-29(18-10-21(33)25(32)22(34)11-18)16-37-31(6-2-3-7-31)28(43)40(29)15-24(41)38-19-9-17-12-30(13-23(17)36-14-19)20-5-4-8-35-26(20)39-27(30)42/h4-5,8-11,14,37H,2-3,6-7,12-13,15-16H2,1H3,(H,38,41)(H,35,39,42)/t29-,30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs |
Bioorg Med Chem Lett 22: 3941-5 (2012)
Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50093399
(CHEMBL3586673)Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(cn3)C(C)C)sc2C1 Show InChI InChI=1S/C21H27N7O2S/c1-14(2)28-11-15(24-13-28)4-6-23-20(29)26-21-25-18-5-7-27(12-19(18)31-21)16-8-17(30-3)10-22-9-16/h8-11,13-14H,4-7,12H2,1-3H3,(H2,23,25,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM8125
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra... |
J Med Chem 61: 9722-9737 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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