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BDBM50412087 CUCURBITACIN I::NSC-521777

SMILES: CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Key: InChIKey=NZZOMHODWAPPJH-ILFSFOJUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50412087   
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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50412087
PNG
(CUCURBITACIN I | NSC-521777)
Show SMILES CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |r,w:4.3,c:19|
Show InChI InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17,19-20,23,32,36-37H,10,13-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay

J Nat Prod 57: 1498-1502 (1994)


Article DOI: 10.1021/np50113a004
BindingDB Entry DOI: 10.7270/Q27081GH
More data for this
Ligand-Target Pair