BDBM50073099 (9E,11E)-(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione::(9E,11E)-(4R,6S,8S)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione::(9Z,11E)-(4R,6R,8R)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione::(9Z,11E)-(4R,6R,8R)-17,19-Dihydroxy-4-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione::(9Z,11E)-(4S,6R,8S)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione::(RA)/17-(allylamino)-17-demethoxygeldanamycin::(Z)-(R)-16-Chloro-17,19-dihydroxy-4-(R)-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione::16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxa-tricyclo[13.4.0.0*6,8*]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione::CHEMBL453386::cid_16196977::radicicol
SMILES: C[C@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChI Key: InChIKey=WYZWZEOGROVVHK-ULKVUYOBSA-N
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Carbonyl reductase [NADPH] 1 (Homo sapiens (Human)) | BDBM50073099 ((9E,11E)-(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-me...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid UniChem Similars | Article PubMed | 520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universität Tübingen Curated by ChEMBL | Assay Description Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate | Bioorg Med Chem 17: 530-6 (2009) Article DOI: 10.1016/j.bmc.2008.11.076 BindingDB Entry DOI: 10.7270/Q2SJ1KFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
NLRP3 protein (Homo sapiens (Human)) | BDBM50073099 ((9E,11E)-(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-me...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid UniChem Similars | PCBioAssay | n/a | n/a | 5.66E+3 | n/a | n/a | n/a | n/a | n/a | n/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 (SBMRI, San Diego, C... | PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2RN369N | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonyl reductase [NADPH] 1 (Homo sapiens (Human)) | BDBM50073099 ((9E,11E)-(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-me...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.27E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universität Tübingen Curated by ChEMBL | Assay Description Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate | Bioorg Med Chem 17: 530-6 (2009) Article DOI: 10.1016/j.bmc.2008.11.076 BindingDB Entry DOI: 10.7270/Q2SJ1KFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
NLRP3 protein (Homo sapiens (Human)) | BDBM50073099 ((9E,11E)-(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-me...) | PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid UniChem Similars | PCBioAssay | n/a | n/a | 8.41E+3 | n/a | n/a | n/a | n/a | n/a | n/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 (SBMRI, San Diego, C... | PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2WD3Z10 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Proto-oncogene tyrosine-protein kinase Src (Rattus norvegicus) | BDBM50073099 ((9E,11E)-(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-me...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure | J Med Chem 46: 2534-41 (2003) Article DOI: 10.1021/jm030110r BindingDB Entry DOI: 10.7270/Q2H41QTG | |||||||||||
More data for this Ligand-Target Pair |