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SMILES: Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12

InChI Key:

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 8 hits for monomerid = 50559616   
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
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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 4.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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>5.00E+3n/an/an/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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n/an/an/an/a 0.100n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50559616
PNG
(CHEMBL4748198)
Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CN2CCC(CC2)C(O)=O)c2ccccc12 |r,wU:8.11,wD:5.4,(21.06,-7.5,;21.06,-9.04,;19.74,-9.81,;19.73,-11.36,;18.4,-12.13,;17.07,-11.36,;17.07,-9.81,;15.75,-9.04,;14.41,-9.8,;14.41,-11.34,;15.74,-12.12,;13.08,-9.02,;13.09,-7.48,;11.74,-9.79,;11.74,-8.25,;21.07,-12.13,;21.07,-13.67,;22.41,-14.44,;22.4,-15.98,;23.73,-16.74,;25.07,-15.98,;25.07,-14.43,;23.73,-13.66,;26.4,-16.75,;27.74,-15.98,;26.4,-18.29,;22.4,-11.35,;23.74,-12.12,;25.07,-11.34,;25.06,-9.79,;23.72,-9.03,;22.4,-9.81,)|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair