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BDBM50002662 (+)-calanolide A::(+)-calnolide A::(10R,11S,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-6H,10H-dipyrano[2,3-f;2',3'-h]chromen-2-one::12-Hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-6H,10H-dipyrano[2,3-f;2',3'-h]chromen-2-one(Calanolide A)::CHEMBL267447::cid_1201

SMILES: CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12

InChI Key: InChIKey=NIDRYBLTWYFCFV-XQRMETEUNA-N

Data: 7 IC50  1 EC50

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 8 hits for monomerid = 50002662   
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
Caspase-9


(Homo sapiens (Human))
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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PCBioAssay
n/an/a 1.32E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


Article DOI: 10.1111/cbdd.12356
BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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n/an/a 2.03E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


Article DOI: 10.1021/acs.biochem.5b00607
BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens (Human))
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


Article DOI: 10.1021/acs.biochem.5b00536
BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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PubMed
n/an/a 2.05E+5n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 59: 839-42 (1997)


Article DOI: 10.1021/np960399y
BindingDB Entry DOI: 10.7270/Q20C4WPN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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n/an/a 1.01E+4n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against TIBO-resistant HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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n/an/an/an/a 320n/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer


J Med Chem 40: 1005-17 (1997)


Article DOI: 10.1021/jm960355m
BindingDB Entry DOI: 10.7270/Q2N015NG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
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PubMed
n/an/a 380n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA -dependent DNA polymerase(DDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12
Show InChI InChI=1/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/s2
PDB
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CHEBI
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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA -dependent DNA polymerase(DDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair