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BDBM50204093 BAY 80-6946::BAY-80-6946::COPANLISIB::Copanlisib

SMILES: COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12

InChI Key: InChIKey=PZBCKZWLPGJMAO-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50204093   
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 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)
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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
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)
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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


(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)
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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
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
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Reactome pathway
KEGG

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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)