BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 473 hits from Chinese Academy of Medical Sciences and Peking Union Medical College   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470518
PNG
(CHEMBL4294523)
Show SMILES CNc1ccc(Br)cc(C(=O)\C=C\c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C17H12BrCl2NO2/c1-21-15-7-5-10(18)9-12(17(15)23)16(22)8-6-11-13(19)3-2-4-14(11)20/h2-9H,1H3,(H,21,23)/b8-6+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
740n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470513
PNG
(CHEMBL4290712)
Show SMILES CCNc1ccc(Br)cc(C(=O)\C=C\c2ccc(Br)cc2)c1=O
Show InChI InChI=1S/C18H15Br2NO2/c1-2-21-16-9-8-14(20)11-15(18(16)23)17(22)10-5-12-3-6-13(19)7-4-12/h3-11H,2H2,1H3,(H,21,23)/b10-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
1.01E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470517
PNG
(CHEMBL4294114)
Show SMILES CNc1ccc(Br)cc(C(=O)\C=C\c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C17H13BrClNO2/c1-20-15-7-6-12(18)10-14(17(15)22)16(21)8-5-11-3-2-4-13(19)9-11/h2-10H,1H3,(H,20,22)/b8-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
1.18E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50347134
PNG
(CHEMBL1797249)
Show SMILES COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
Show InChI InChI=1S/C17H16N2O3/c1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2-9,19H,10,18H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using ATP by Dixon plot analysis


Bioorg Med Chem Lett 21: 3943-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.021
BindingDB Entry DOI: 10.7270/Q2X63N93
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470512
PNG
(CHEMBL1416382)
Show SMILES CN=c1ccc(Br)cc(C(=O)\C=C\c2ccc(Cl)cc2Cl)c1O
Show InChI InChI=1S/C17H12BrCl2NO2/c1-21-15-6-4-11(18)8-13(17(15)23)16(22)7-3-10-2-5-12(19)9-14(10)20/h2-9H,1H3,(H,21,23)/b7-3+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50291962
PNG
(CHEMBL4174080)
Show SMILES CCCCCCCCC(=O)c1cccc(O)c1-c1cc2c(cccc2o1)C(=O)CCCCCCCC
Show InChI InChI=1S/C32H42O4/c1-3-5-7-9-11-13-19-27(33)24-17-16-22-30-26(24)23-31(36-30)32-25(18-15-21-29(32)35)28(34)20-14-12-10-8-6-4-2/h15-18,21-23,35H,3-14,19-20H2,1-2H3
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
2.34E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addit...


Eur J Med Chem 145: 717-725 (2018)

More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470515
PNG
(CHEMBL4291509)
Show SMILES CC(=O)Nc1ccc(cc1)N1C(=O)\C(=C\c2ccc(Cl)cc2)C=C1c1ccccc1
Show InChI InChI=1S/C25H19ClN2O2/c1-17(29)27-22-11-13-23(14-12-22)28-24(19-5-3-2-4-6-19)16-20(25(28)30)15-18-7-9-21(26)10-8-18/h2-16H,1H3,(H,27,29)/b20-15+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
2.50E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470514
PNG
(CHEMBL4283640)
Show SMILES CNc1ccc(Br)cc(C(=O)\C=C\c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C17H13BrClNO2/c1-20-15-8-5-12(18)10-14(17(15)22)16(21)9-4-11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,22)/b9-4+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
3.92E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50432421
PNG
(CHEMBL2349152)
Show SMILES COc1ccc(cc1)C(=O)CCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C26H23N3O5S2/c1-34-22-11-7-19(8-12-22)24(30)15-4-18-2-5-20(6-3-18)25(31)28-21-9-13-23(14-10-21)36(32,33)29-26-27-16-17-35-26/h2-3,5-14,16-17H,4,15H2,1H3,(H,27,29)(H,28,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.80E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human PTP1B assessed as inhibition of hydrolysis of pNPP by Lineweaver-Burk plot


Bioorg Med Chem Lett 23: 2313-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.073
BindingDB Entry DOI: 10.7270/Q2XK8GXS
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50470516
PNG
(CHEMBL4282824)
Show SMILES CCNc1ccc(Br)cc(C(=O)\C=C\c2ccc(cc2)C(F)(F)F)c1=O
Show InChI InChI=1S/C19H15BrF3NO2/c1-2-24-16-9-8-14(20)11-15(18(16)26)17(25)10-5-12-3-6-13(7-4-12)19(21,22)23/h3-11H,2H2,1H3,(H,24,26)/b10-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
UniChem
PubMed
8.87E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA bindi...


Eur J Med Chem 157: 887-897 (2018)

More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50347134
PNG
(CHEMBL1797249)
Show SMILES COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
Show InChI InChI=1S/C17H16N2O3/c1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2-9,19H,10,18H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.97E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using beta-alanine by Dixon plot analysis


Bioorg Med Chem Lett 21: 3943-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.021
BindingDB Entry DOI: 10.7270/Q2X63N93
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50470562
PNG
(CHEMBL1230055)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12)C(O)=O
Show InChI InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PDB
UniChem
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human DNMT1A using double-stranded hemi-DNA oligonucleotide as substrate measured after 40 mins by [3H]methyl incorporation assay


Eur J Med Chem 157: 994-1004 (2018)

More data for this
Ligand-Target Pair
mRNA cap guanine-N7 methyltransferase


(Homo sapiens)
BDBM50470562
PNG
(CHEMBL1230055)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12)C(O)=O
Show InChI InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PDB
UniChem
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged RNMT (1 to 476 residues) expressed in Escherichia coli BL21 using 5'-GpppAGAACCUG-biotin-TEG-3 ...


Eur J Med Chem 157: 994-1004 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/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+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 0.0610n/an/an/an/an/a25



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50341410
PNG
(CHEMBL4166144)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(27)12-20(23)28/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.180n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50341409
PNG
(CHEMBL4176771)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@@H]2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.230n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50341408
PNG
(CHEMBL4166594)
Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.350n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50341416
PNG
(CHEMBL4174909)
Show SMILES CNc1nc(C)c2cc(cc(O[C@@H]3CCOC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.370n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50341409
PNG
(CHEMBL4176771)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@@H]2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.400n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50341410
PNG
(CHEMBL4166144)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(27)12-20(23)28/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.530n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341418
PNG
(CHEMBL4174456)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC(C)C)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C24H23F2N5O4S/c1-12(2)35-20-9-14(7-17-13(3)29-24(27)30-22(17)20)15-8-19(23(34-4)28-11-15)31-36(32,33)21-6-5-16(25)10-18(21)26/h5-12,31H,1-4H3,(H2,27,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.700n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341424
PNG
(CHEMBL4165063)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OCC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-9-17(11-23(25(20)33-27(30)32-15)39-14-16-5-7-38-8-6-16)18-10-22(26(37-2)31-13-18)34-40(35,36)24-4-3-19(28)12-21(24)29/h3-4,9-13,16,34H,5-8,14H2,1-2H3,(H2,30,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.730n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341410
PNG
(CHEMBL4166144)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(27)12-20(23)28/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50342400
PNG
(CHEMBL4169573)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@H]2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.830n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50342401
PNG
(CHEMBL4166142)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCCO)c1=O
Show InChI InChI=1S/C28H30F2N6O6S/c1-15-20-13-21(27(38)36(25(20)34-28(31)33-15)18-4-6-19(7-5-18)42-10-9-37)16-11-23(26(41-2)32-14-16)35-43(39,40)24-8-3-17(29)12-22(24)30/h3,8,11-14,18-19,35,37H,4-7,9-10H2,1-2H3,(H2,31,33,34)/t18-,19-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.870n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/s2
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.880n/an/an/an/an/a25



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PIK3CG/PIK3R1


(Homo sapiens (Human))
BDBM50341416
PNG
(CHEMBL4174909)
Show SMILES CNc1nc(C)c2cc(cc(O[C@@H]3CCOC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.930n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341431
PNG
(CHEMBL4162701)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCCCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C27H27F2N5O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)38-19-6-4-3-5-7-19)17-11-22(26(37-2)31-14-17)34-39(35,36)24-9-8-18(28)13-21(24)29/h8-14,19,34H,3-7H2,1-2H3,(H2,30,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.950n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341415
PNG
(CHEMBL4168480)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O4S/c1-13-18-8-14(10-21(36-17-4-3-5-17)23(18)31-25(28)30-13)15-9-20(24(35-2)29-12-15)32-37(33,34)22-7-6-16(26)11-19(22)27/h6-12,17,32H,3-5H2,1-2H3,(H2,28,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 0.950n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341416
PNG
(CHEMBL4174909)
Show SMILES CNc1nc(C)c2cc(cc(O[C@@H]3CCOC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.960n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341419
PNG
(CHEMBL4172954)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOC(C)(C)C2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C28H29F2N5O5S/c1-15-20-9-16(11-23(25(20)34-27(31)33-15)40-19-7-8-39-28(2,3)13-19)17-10-22(26(38-4)32-14-17)35-41(36,37)24-6-5-18(29)12-21(24)30/h5-6,9-12,14,19,35H,7-8,13H2,1-4H3,(H2,31,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341409
PNG
(CHEMBL4176771)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@@H]2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50460052
PNG
(CHEMBL4225483)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)-c1cc2c(C)nc(NC(C)=O)nc2s1
Show InChI InChI=1S/C19H16ClN5O4S3/c1-9-12-7-14(30-18(12)24-19(22-9)23-10(2)26)11-6-13(17(29-3)21-8-11)25-32(27,28)16-5-4-15(20)31-16/h4-8,25H,1-3H3,(H,22,23,24,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 h...


Bioorg Med Chem 26: 637-646 (2018)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50236558
PNG
(CHEMBL4101903)
Show SMILES CC(C)(C)n1ncc(C(=O)Nc2ccc3cnn(CC4CCN(CC4)c4ccc(cc4)C(O)=O)c3c2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C34H35FN6O3/c1-34(2,3)41-31(23-4-9-26(35)10-5-23)29(20-37-41)32(42)38-27-11-6-25-19-36-40(30(25)18-27)21-22-14-16-39(17-15-22)28-12-7-24(8-13-28)33(43)44/h4-13,18-20,22H,14-17,21H2,1-3H3,(H,38,42)(H,43,44)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in COS1 cells assessed as inhibition of CDCA-induced receptor activation after 2 days by luciferase report...


Eur J Med Chem 129: 303-309 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.037
BindingDB Entry DOI: 10.7270/Q2P271DZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50342403
PNG
(CHEMBL4160104)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1Cl)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25ClFN5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(28)12-20(23)27/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50460042
PNG
(CHEMBL4228946)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc2c(C)nc(NC(C)=O)nc2s1
Show InChI InChI=1S/C21H17F2N5O4S2/c1-10-14-8-17(33-20(14)27-21(25-10)26-11(2)29)12-6-16(19(32-3)24-9-12)28-34(30,31)18-5-4-13(22)7-15(18)23/h4-9,28H,1-3H3,(H,25,26,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 h...


Bioorg Med Chem 26: 637-646 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50342406
PNG
(CHEMBL4167641)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OCC2CCCO2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(24(19)32-26(29)31-14)38-13-18-4-3-7-37-18)16-9-21(25(36-2)30-12-16)33-39(34,35)23-6-5-17(27)11-20(23)28/h5-6,8-12,18,33H,3-4,7,13H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341429
PNG
(CHEMBL4175228)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C24H24ClN5O5S2/c1-13-17-9-14(11-19(22(17)29-24(26)28-13)35-16-5-7-34-8-6-16)15-10-18(23(33-2)27-12-15)30-37(31,32)21-4-3-20(25)36-21/h3-4,9-12,16,30H,5-8H2,1-2H3,(H2,26,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341414
PNG
(CHEMBL4176338)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O4S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)37-18-5-3-4-6-18)16-10-21(25(36-2)30-13-16)33-38(34,35)23-8-7-17(27)12-20(23)28/h7-13,18,33H,3-6H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50341416
PNG
(CHEMBL4174909)
Show SMILES CNc1nc(C)c2cc(cc(O[C@@H]3CCOC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50341408
PNG
(CHEMBL4166594)
Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341423
PNG
(CHEMBL4161649)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OCC2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-7-16(9-22(24(19)32-26(29)31-14)38-13-15-5-6-37-12-15)17-8-21(25(36-2)30-11-17)33-39(34,35)23-4-3-18(27)10-20(23)28/h3-4,7-11,15,33H,5-6,12-13H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341412
PNG
(CHEMBL4166540)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C22H19F2N5O4S/c1-11-15-6-12(8-18(32-2)20(15)28-22(25)27-11)13-7-17(21(33-3)26-10-13)29-34(30,31)19-5-4-14(23)9-16(19)24/h4-10,29H,1-3H3,(H2,25,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50341407
PNG
(CHEMBL4167351)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H26FN5O5S/c1-15-21-11-16(13-23(24(21)31-26(28)30-15)37-19-7-9-36-10-8-19)17-12-22(25(35-2)29-14-17)32-38(33,34)20-5-3-18(27)4-6-20/h3-6,11-14,19,32H,7-10H2,1-2H3,(H2,28,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50460053
PNG
(CHEMBL4226082)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc2c(C)nc(N)nc2s1
Show InChI InChI=1S/C19H15F2N5O3S2/c1-9-12-7-15(30-18(12)25-19(22)24-9)10-5-14(17(29-2)23-8-10)26-31(27,28)16-4-3-11(20)6-13(16)21/h3-8,26H,1-2H3,(H2,22,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PI3Kbeta catalytic domain (155 to 1383 residues) expressed in baculovirus expression system usi...


Bioorg Med Chem 26: 637-646 (2018)

More data for this
Ligand-Target Pair
PIK3CG/PIK3R1


(Homo sapiens (Human))
BDBM50341409
PNG
(CHEMBL4176771)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@@H]2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
PIK3CG/PIK3R1


(Homo sapiens (Human))
BDBM50341410
PNG
(CHEMBL4166144)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(27)12-20(23)28/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by ADP-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50460053
PNG
(CHEMBL4226082)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc2c(C)nc(N)nc2s1
Show InChI InChI=1S/C19H15F2N5O3S2/c1-9-12-7-15(30-18(12)25-19(22)24-9)10-5-14(17(29-2)23-8-10)26-31(27,28)16-4-3-11(20)6-13(16)21/h3-8,26H,1-2H3,(H2,22,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 h...


Bioorg Med Chem 26: 637-646 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50460045
PNG
(CHEMBL4226926)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1nc2c(C)nc(N)nc2n(C)c1=O
Show InChI InChI=1S/C20H17F2N7O4S/c1-9-15-17(27-20(23)25-9)29(2)19(30)16(26-15)10-6-13(18(33-3)24-8-10)28-34(31,32)14-5-4-11(21)7-12(14)22/h4-8,28H,1-3H3,(H2,23,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 h...


Bioorg Med Chem 26: 637-646 (2018)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50342399
PNG
(CHEMBL4159789)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(NC(C)=O)nc(C)c2c1
Show InChI InChI=1S/C28H27F2N5O6S/c1-15-21-10-17(12-24(41-20-6-8-40-9-7-20)26(21)34-28(32-15)33-16(2)36)18-11-23(27(39-3)31-14-18)35-42(37,38)25-5-4-19(29)13-22(25)30/h4-5,10-14,20,35H,6-9H2,1-3H3,(H,32,33,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.40n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay


J Med Chem 61: 6087-6109 (2018)

More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 473 total )  |  Next  |  Last  >>
Jump to: