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CHEMBL339231 (8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate::17-amino-17-demethoxygeldanamycin::17-desmethoxy-17-aminogeldanamycin::Carbamic acid (4E,6Z)-(13S,14S,17R,19S)-19-amino-13-(S)-hydroxy-8,14-dimethoxy-4,12,16-trimethyl-10-(R)-methyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester::Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester

SMILES: CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,20,t:12,18,31|

InChI Key: InChIKey=XYFFWTYOFPSZRM-CIIOIBGZNA-N

Data: 2 KI  2 IC50  2 Kd  5 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Other Databases links: PubChem cid PubChem sid ZINC 0

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50030868    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
3.0n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

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AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


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AffyNet 
Article
PubMed
21.0n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under non-reducing conditions in absence of TECP


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

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CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 53n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 cells


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 8n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKBR3 cells


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein 90 beta


(Canis familiaris)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 48n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

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UniProtKB/SwissProt
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B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/a 100n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

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UniProtKB/SwissProt
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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 12.0n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 7.0n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated client protein HER2 degradation


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKBR3 cells


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/a 100n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens)
CHEMBL339231
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
ZINC 0

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 6n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 cells


Citation and Details
More data for this
Ligand-Target Pair