BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 382 hits from CSIR-Indian Institute of Integrative Medicine   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250824
PNG
(CHEMBL4101278)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1ccsc1
Show InChI InChI=1S/C15H11N5S/c16-15-17-3-1-13(20-15)12-7-19-14-11(12)5-10(6-18-14)9-2-4-21-8-9/h1-8H,(H,18,19)(H2,16,17,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067186
PNG
(CHEMBL3401745)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCCO
Show InChI InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067186
PNG
(CHEMBL3401745)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCCO
Show InChI InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE10A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067195
PNG
(CHEMBL3401754)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(7-8-19(17)34-5-2)35(31,32)24-9-10-29-11-13-33-14-12-29/h7-8,15,24H,4-6,9-14H2,1-3H3,(H,25,26,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE4A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067187
PNG
(CHEMBL3401746)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCO
Show InChI InChI=1S/C22H31N5O5S/c1-4-9-17-19-20(27(3)26-17)22(29)25-21(24-19)16-14-15(10-11-18(16)32-5-2)33(30,31)23-12-7-6-8-13-28/h10-11,14,23,28H,4-9,12-13H2,1-3H3,(H,24,25,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE8A1


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067188
PNG
(CHEMBL3401747)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCO
Show InChI InChI=1S/C21H29N5O5S/c1-4-8-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(9-10-17(15)31-5-2)32(29,30)22-11-6-7-12-27/h9-10,13,22,27H,4-8,11-12H2,1-3H3,(H,23,24,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE7A1


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50263013
PNG
(CHEMBL4079206)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(\C=C\c1c(Cl)cccc1Cl)cc2=O
Show InChI InChI=1/C23H21Cl2NO5/c1-26-8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(31-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.90n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK6/cyclin D1 (unknown origin) after 30 mins in presence of [33P]-gamma-ATP by filter binding assay


J Med Chem 61: 1664-1687 (2018)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067194
PNG
(CHEMBL3401753)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C24H34N6O5S/c1-4-7-19-21-22(29(3)28-19)24(31)27-23(26-21)18-16-17(8-9-20(18)35-5-2)36(32,33)25-10-6-11-30-12-14-34-15-13-30/h8-9,16,25H,4-7,10-15H2,1-3H3,(H,26,27,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250823
PNG
(CHEMBL4065940)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1ccoc1
Show InChI InChI=1S/C15H11N5O/c16-15-17-3-1-13(20-15)12-7-19-14-11(12)5-10(6-18-14)9-2-4-21-8-9/h1-8H,(H,18,19)(H2,16,17,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067198
PNG
(CHEMBL3401757)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCc1ccc(OC)c(F)c1
Show InChI InChI=1S/C25H28FN5O5S/c1-5-7-19-22-23(31(3)30-19)25(32)29-24(28-22)17-13-16(9-11-20(17)36-6-2)37(33,34)27-14-15-8-10-21(35-4)18(26)12-15/h8-13,27H,5-7,14H2,1-4H3,(H,28,29,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE11A4


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067189
PNG
(CHEMBL3401748)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCO
Show InChI InChI=1S/C20H27N5O5S/c1-4-7-15-17-18(25(3)24-15)20(27)23-19(22-17)14-12-13(8-9-16(14)30-5-2)31(28,29)21-10-6-11-26/h8-9,12,21,26H,4-7,10-11H2,1-3H3,(H,22,23,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE7A1


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
MMDB
PDB
PubMed
n/an/a 3.70n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067190
PNG
(CHEMBL3401749)
Show SMILES CCCCCCCNS(=O)(=O)c1ccc(OCC)c(c1)-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C24H35N5O4S/c1-5-8-9-10-11-15-25-34(31,32)17-13-14-20(33-7-3)18(16-17)23-26-21-19(12-6-2)28-29(4)22(21)24(30)27-23/h13-14,16,25H,5-12,15H2,1-4H3,(H,26,27,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE6C (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
PDB

GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha/p85 iSH2 domain (unknown origin) expressed in baculovirus using l-alpha-phosphatidylinositol as substrate after 60 mins by ki...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250815
PNG
(CHEMBL4089950)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H12ClN5/c18-12-3-1-10(2-4-12)11-7-13-14(9-22-16(13)21-8-11)15-5-6-20-17(19)23-15/h1-9H,(H,21,22)(H2,19,20,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250837
PNG
(CHEMBL4063017)
Show SMILES COc1ccc(CCNc2nccc(n2)-c2c[nH]c3ncccc23)cc1
Show InChI InChI=1S/C20H19N5O/c1-26-15-6-4-14(5-7-15)8-11-22-20-23-12-9-18(25-20)17-13-24-19-16(17)3-2-10-21-19/h2-7,9-10,12-13H,8,11H2,1H3,(H,21,24)(H,22,23,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50263013
PNG
(CHEMBL4079206)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(\C=C\c1c(Cl)cccc1Cl)cc2=O
Show InChI InChI=1/C23H21Cl2NO5/c1-26-8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(31-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4.90n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin E (unknown origin) after 30 mins in presence of [33P]-gamma-ATP by filter binding assay


J Med Chem 61: 1664-1687 (2018)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250825
PNG
(CHEMBL4074567)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1cccnc1
Show InChI InChI=1S/C16H12N6/c17-16-19-5-3-14(22-16)13-9-21-15-12(13)6-11(8-20-15)10-2-1-4-18-7-10/h1-9H,(H,20,21)(H2,17,19,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250814
PNG
(CHEMBL4068858)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H12F3N5O/c19-18(20,21)27-12-3-1-10(2-4-12)11-7-13-14(9-25-16(13)24-8-11)15-5-6-23-17(22)26-15/h1-9H,(H,24,25)(H2,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

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


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus co-expressing p85 using l-alpha-phosphatidylinositol as substrate after 120 mins by...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Phosphodiesterase 6C


(Homo sapiens (Human))
BDBM50067186
PNG
(CHEMBL3401745)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCCO
Show InChI InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE2A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250813
PNG
(CHEMBL4095226)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1ccc(F)cc1
Show InChI InChI=1S/C17H12FN5/c18-12-3-1-10(2-4-12)11-7-13-14(9-22-16(13)21-8-11)15-5-6-20-17(19)23-15/h1-9H,(H,21,22)(H2,19,20,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 5.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 5.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 5.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50371402
PNG
(MERIOLIN 3)
Show SMILES COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 6n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250816
PNG
(CHEMBL4097680)
Show SMILES COc1ccc(cc1)-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C18H15N5O/c1-24-13-4-2-11(3-5-13)12-8-14-15(10-22-17(14)21-9-12)16-6-7-20-18(19)23-16/h2-10H,1H3,(H,21,22)(H2,19,20,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 6n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

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


(Homo sapiens (Human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 6.40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus co-expressing p85 using l-alpha-phosphatidylinositol as substrate after 120 mins by...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250812
PNG
(CHEMBL4067806)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H12F3N5/c19-18(20,21)12-3-1-10(2-4-12)11-7-13-14(9-25-16(13)24-8-11)15-5-6-23-17(22)26-15/h1-9H,(H,24,25)(H2,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 9n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92474
PNG
(Sulfonamide, 5)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H22N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075297
PNG
(CHEMBL2207606)
Show SMILES COc1cc(OC)c(cc1NC(=O)\C=C\C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H20N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)/b12-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92474
PNG
(Sulfonamide, 5)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H22N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075297
PNG
(CHEMBL2207606)
Show SMILES COc1cc(OC)c(cc1NC(=O)\C=C\C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H20N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)/b12-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250817
PNG
(CHEMBL4079646)
Show SMILES CSc1ccc(cc1)-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C18H15N5S/c1-24-13-4-2-11(3-5-13)12-8-14-15(10-22-17(14)21-9-12)16-6-7-20-18(19)23-16/h2-10H,1H3,(H,21,22)(H2,19,20,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250820
PNG
(CHEMBL4077931)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H12F3N5/c19-18(20,21)12-3-1-2-10(6-12)11-7-13-14(9-25-16(13)24-8-11)15-4-5-23-17(22)26-15/h1-9H,(H,24,25)(H2,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast microsomal membranes by fluorescence assay


Bioorg Med Chem Lett 27: 5400-5403 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250830
PNG
(CHEMBL4090021)
Show SMILES C(Cc1c[nH]c2ccccc12)Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C21H18N6/c1-2-6-18-15(4-1)14(12-25-18)7-10-23-21-24-11-8-19(27-21)17-13-26-20-16(17)5-3-9-22-20/h1-6,8-9,11-13,25H,7,10H2,(H,22,26)(H,23,24,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250828
PNG
(CHEMBL4098661)
Show SMILES C(Cc1ccccc1)Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C19H17N5/c1-2-5-14(6-3-1)8-11-21-19-22-12-9-17(24-19)16-13-23-18-15(16)7-4-10-20-18/h1-7,9-10,12-13H,8,11H2,(H,20,23)(H,21,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

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


(Homo sapiens (Human))
BDBM50204104
PNG
(CHEMBL3979323)
Show SMILES C[C@H](Nc1ccccc1C(O)=O)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1
Show InChI InChI=1/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/s2
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 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by ap...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50371402
PNG
(MERIOLIN 3)
Show SMILES COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
PubMed
n/an/a 11n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50250836
PNG
(CHEMBL4063190)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1cc2ccccc2s1
Show InChI InChI=1S/C19H13N5S/c20-19-21-6-5-15(24-19)14-10-23-18-13(14)7-12(9-22-18)17-8-11-3-1-2-4-16(11)25-17/h1-10H,(H,22,23)(H2,20,21,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 12n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP


J Med Chem 60: 9470-9489 (2017)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067191
PNG
(CHEMBL3401750)
Show SMILES CCCCCCNS(=O)(=O)c1ccc(OCC)c(c1)-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C23H33N5O4S/c1-5-8-9-10-14-24-33(30,31)16-12-13-19(32-7-3)17(15-16)22-25-20-18(11-6-2)27-28(4)21(20)23(29)26-22/h12-13,15,24H,5-11,14H2,1-4H3,(H,25,26,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE6C (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50263041
PNG
(CHEMBL4103469)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(\C=C\c1c(F)c(F)c(F)c(F)c1F)cc2=O
Show InChI InChI=1/C23H18F5NO5/c1-29-5-4-10(15(33)8-29)16-13(31)7-14(32)17-12(30)6-9(34-23(16)17)2-3-11-18(24)20(26)22(28)21(27)19(11)25/h2-3,6-7,10,15,31-33H,4-5,8H2,1H3/b3-2+/t10-,15+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 12n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay


J Med Chem 61: 1664-1687 (2018)

More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067197
PNG
(CHEMBL3401756)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C27H30N6O4S/c1-4-8-22-24-25(33(3)32-22)27(34)31-26(30-24)20-15-18(11-12-23(20)37-5-2)38(35,36)29-14-13-17-16-28-21-10-7-6-9-19(17)21/h6-7,9-12,15-16,28-29H,4-5,8,13-14H2,1-3H3,(H,30,31,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE11A4


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50067193
PNG
(CHEMBL3401752)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCN(C)C
Show InChI InChI=1S/C22H32N6O4S/c1-6-9-17-19-20(28(5)26-17)22(29)25-21(24-19)16-14-15(10-11-18(16)32-7-2)33(30,31)23-12-8-13-27(3)4/h10-11,14,23H,6-9,12-13H2,1-5H3,(H,24,25,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE5A1 (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 2/HERG


(Homo sapiens (Human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 14n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter bindi...


J Med Chem 61: 1664-1687 (2018)

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


(Homo sapiens (Human))
BDBM119531
PNG
(US9682141, 529 | US9682141, 54)
Show SMILES Nc1nc2cc(ccc2o1)-c1ccc2ncc(C(=O)N3CCOCC3)n2c1
Show InChI InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 382 total )  |  Next  |  Last  >>
Jump to: