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BDBM50361699 CHEMBL1941048

SMILES: CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O

InChI Key: InChIKey=ZKPGSSZLBVWBKW-HDICACEKSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50361699   
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))		BDBM50361699
PNG
(CHEMBL1941048)
Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.17,(7.11,-47.58,;5.57,-47.58,;4.81,-46.24,;3.27,-46.24,;2.6,-44.85,;2.4,-47.51,;2.91,-48.96,;1.69,-49.9,;.42,-49.02,;.86,-47.55,;-.08,-46.33,;-1.62,-46.3,;-2.42,-47.61,;-2.36,-44.95,;-1.56,-43.64,;-2.29,-42.29,;-3.83,-42.25,;-4.57,-40.9,;-6.11,-40.86,;-6.84,-39.51,;-8.37,-39.47,;-9.19,-40.78,;-8.45,-42.13,;-6.91,-42.18,;-4.63,-43.57,;-3.9,-44.92,;-.91,-49.79,;-2.24,-49.03,;-3.57,-49.8,;-4.91,-49.03,;-4.91,-47.49,;-6.24,-49.8,;-3.57,-51.35,;-4.91,-52.11,;-2.24,-52.12,;-.9,-51.34,;.43,-52.11,)|
Show InChI InChI=1S/C27H38N4O6/c1-4-28-27(35)24-23(25(37-30-24)20-13-19(16(2)3)21(32)14-22(20)33)29-26(34)18-7-5-17(6-8-18)15-31-9-11-36-12-10-31/h13-14,16-18,32-33H,4-12,15H2,1-3H3,(H,28,35)(H,29,34)/t17-,18+
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Similars
Article
PubMed
n/an/a 19.6n/an/an/an/an/an/a



Universit£ degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay

J Med Chem 54: 8592-604 (2011)


Article DOI: 10.1021/jm201155e
BindingDB Entry DOI: 10.7270/Q2QF8T9M
More data for this
Ligand-Target Pair