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BDBM50421367 CHEMBL351216

SMILES: CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC([C@H]2O)N(C)C(C)C)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC

InChI Key: InChIKey=RHYUZGCQTPMLQM-VDTRYPPRSA-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 = 50421367   
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
Motilin receptor


(Homo sapiens (Human))
BDBM50421367
PNG
(CHEMBL351216)
Show SMILES CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC([C@H]2O)N(C)C(C)C)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC |wU:49.54,12.12,wD:23.24,10.9,31.33,47.50,12.13,16.16,38.40,49.53,45.48,c:44,(5.06,-10.02,;5.09,-8.48,;6.18,-7.4,;6.16,-8.94,;7.49,-9.71,;7.49,-11.25,;8.82,-8.92,;10.15,-9.69,;8.82,-7.38,;10.15,-8.15,;11.48,-8.92,;11.48,-10.46,;12.79,-11.23,;11.46,-11.99,;14.12,-12,;14.12,-13.54,;14.14,-10.48,;15.47,-11.25,;14.14,-8.94,;15.47,-8.15,;12.81,-8.15,;10.15,-6.61,;11.48,-7.38,;10.15,-5.07,;11.48,-4.29,;12.81,-3.51,;14.14,-4.28,;15.47,-3.51,;16.8,-4.28,;15.47,-1.97,;14.12,-1.2,;12.79,-1.97,;11.46,-1.2,;14.12,.34,;12.79,1.11,;15.45,1.12,;15.42,2.66,;16.78,.37,;8.94,-4.13,;10.31,-3.44,;8.94,-2.59,;7.61,-1.83,;7.58,-.29,;6.28,-2.6,;7.35,-3.69,;6.28,-4.14,;4.95,-3.37,;4.95,-4.91,;3.62,-4.15,;4.95,-6.45,;4.18,-7.78,;3.45,-6.05,;2.12,-6.81,)|
Show InChI InChI=1S/C40H71NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32-35,37,42-44H,16-19H2,1-15H3/t22?,23-,24?,25?,26?,27?,28?,29-,30+,32?,33+,34-,35+,37?,38+,39-,40+/m0/s1
Reactome pathway
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antibodypedia
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PC cid
PC sid
UniChem

Similars

Article
n/an/a 15n/an/an/an/a2.5n/a


TBA

Assay Description
Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)


Citation and Details

Article DOI: 10.1016/0960-894X(95)00122-A
BindingDB Entry DOI: 10.7270/Q2222W2B
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50421367
PNG
(CHEMBL351216)
Show SMILES CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC([C@H]2O)N(C)C(C)C)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC |wU:49.54,12.12,wD:23.24,10.9,31.33,47.50,12.13,16.16,38.40,49.53,45.48,c:44,(5.06,-10.02,;5.09,-8.48,;6.18,-7.4,;6.16,-8.94,;7.49,-9.71,;7.49,-11.25,;8.82,-8.92,;10.15,-9.69,;8.82,-7.38,;10.15,-8.15,;11.48,-8.92,;11.48,-10.46,;12.79,-11.23,;11.46,-11.99,;14.12,-12,;14.12,-13.54,;14.14,-10.48,;15.47,-11.25,;14.14,-8.94,;15.47,-8.15,;12.81,-8.15,;10.15,-6.61,;11.48,-7.38,;10.15,-5.07,;11.48,-4.29,;12.81,-3.51,;14.14,-4.28,;15.47,-3.51,;16.8,-4.28,;15.47,-1.97,;14.12,-1.2,;12.79,-1.97,;11.46,-1.2,;14.12,.34,;12.79,1.11,;15.45,1.12,;15.42,2.66,;16.78,.37,;8.94,-4.13,;10.31,-3.44,;8.94,-2.59,;7.61,-1.83,;7.58,-.29,;6.28,-2.6,;7.35,-3.69,;6.28,-4.14,;4.95,-3.37,;4.95,-4.91,;3.62,-4.15,;4.95,-6.45,;4.18,-7.78,;3.45,-6.05,;2.12,-6.81,)|
Show InChI InChI=1S/C40H71NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32-35,37,42-44H,16-19H2,1-15H3/t22?,23-,24?,25?,26?,27?,28?,29-,30+,32?,33+,34-,35+,37?,38+,39-,40+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 6.90n/an/an/an/an/an/a


TBA

Assay Description
Compound was tested for in vitro motilin receptor binding affinity


Citation and Details

Article DOI: 10.1016/0960-894X(95)00122-A
BindingDB Entry DOI: 10.7270/Q2222W2B
More data for this
Ligand-Target Pair