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BDBM50048498 CHEMBL3360774

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

InChI Key: InChIKey=BCGLTGCVJKRVTG-MRLXKZQRNA-N

Data: 2 IC50

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 2 hits for monomerid = 50048498   
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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50048498
PNG
(CHEMBL3360774)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1/C86H142N28O23/c1-12-44(7)67(81(134)105-52(19-14-15-29-87)72(125)108-57(34-43(5)6)77(130)107-56(33-42(3)4)71(124)98-40-65(90)120)111-73(126)53(20-16-30-96-85(91)92)102-78(131)58(35-49-23-25-51(117)26-24-49)109-82(135)68(45(8)13-2)112-74(127)54(21-17-31-97-86(93)94)103-79(132)60(37-64(89)119)106-70(123)46(9)100-76(129)59(36-50-39-95-41-99-50)110-83(136)69(47(10)115)113-75(128)55(27-28-63(88)118)104-80(133)62-22-18-32-114(62)84(137)61(38-66(121)122)101-48(11)116/h23-26,39,41-47,52-62,67-69,115,117H,12-22,27-38,40,87H2,1-11H3,(H2,88,118)(H2,89,119)(H2,90,120)(H,95,99)(H,98,124)(H,100,129)(H,101,116)(H,102,131)(H,103,132)(H,104,133)(H,105,134)(H,106,123)(H,107,130)(H,108,125)(H,109,135)(H,110,136)(H,111,126)(H,112,127)(H,113,128)(H,121,122)(H4,91,92,96)(H4,93,94,97)/t44-,45-,46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.04E+4n/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly l...


Bioorg Med Chem 22: 3989-93 (2014)


Article DOI: 10.1016/j.bmc.2014.06.006
BindingDB Entry DOI: 10.7270/Q24F1SDM
More data for this
Ligand-Target Pair
Heat shock protein HSP 90


(Oryctolagus cuniculus)
BDBM50048498
PNG
(CHEMBL3360774)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1/C86H142N28O23/c1-12-44(7)67(81(134)105-52(19-14-15-29-87)72(125)108-57(34-43(5)6)77(130)107-56(33-42(3)4)71(124)98-40-65(90)120)111-73(126)53(20-16-30-96-85(91)92)102-78(131)58(35-49-23-25-51(117)26-24-49)109-82(135)68(45(8)13-2)112-74(127)54(21-17-31-97-86(93)94)103-79(132)60(37-64(89)119)106-70(123)46(9)100-76(129)59(36-50-39-95-41-99-50)110-83(136)69(47(10)115)113-75(128)55(27-28-63(88)118)104-80(133)62-22-18-32-114(62)84(137)61(38-66(121)122)101-48(11)116/h23-26,39,41-47,52-62,67-69,115,117H,12-22,27-38,40,87H2,1-11H3,(H2,88,118)(H2,89,119)(H2,90,120)(H,95,99)(H,98,124)(H,100,129)(H,101,116)(H,102,131)(H,103,132)(H,104,133)(H,105,134)(H,106,123)(H,107,130)(H,108,125)(H,109,135)(H,110,136)(H,111,126)(H,112,127)(H,113,128)(H,121,122)(H4,91,92,96)(H4,93,94,97)/t44-,45-,46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/s2
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay


Bioorg Med Chem 22: 3989-93 (2014)


Article DOI: 10.1016/j.bmc.2014.06.006
BindingDB Entry DOI: 10.7270/Q24F1SDM
More data for this
Ligand-Target Pair