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BDBM50249182 (1'S,2S,2'R,3R,3aS,6S,7aR,10'S,11'S)-2',3,6,16'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.8.0.0^{2,7}.0^{11,17}]octadecane]-6',16'-dien-5'-one::(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-3,6,11',12b'-tetramethyl-3a,4,5,5',6,6',6a',6b',7,7a,7',8',10',12',12a',12b'-hexadecahydro-1'H,3H-spiro[furo[3,2-b]pyridine-2,9'-naphtho[2,1-a]azulen]-3'(2'H)-one::(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R,Z)-3,6,11',12b'-tetramethyl-3a,4,5,5',6,6',6a',6b',7,7a,7',8',10',12',12a',12b'-hexadecahydro-1'H,3H-spiro[furo[3,2-b]pyridine-2,9'-naphtho[2,1-a]azulen]-3'(2'H)-one::CHEMBL473393

SMILES: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC2=C(C)C1

InChI Key: InChIKey=MQLNLMKPNAHPDZ-LLMUXGIESA-N

Data: 1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50249182   
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
Sonic hedgehog protein


(Mus musculus (Mouse))		BDBM50249182
PNG
((1'S,2S,2'R,3R,3aS,6S,7aR,10'S,11'S)-2',3,6,16'-te...)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC2=C(C)C1 |r,t:19,32|
Show InChI InChI=1S/C28H41NO2/c1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h12,16,18,21-22,24-26,29H,5-11,13-15H2,1-4H3/t16-,18+,21-,22-,24-,25+,26-,27-,28-/m0/s1
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UniChem

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Article
PubMed
n/an/an/an/a 200n/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay

J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair