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BDBM50359256 CHEMBL1923502::ULIMORELIN

SMILES: C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1

InChI Key: InChIKey=WGYPAJVJMXQXTR-ABNZCKJZSA-N

Data: 1 KI  5 IC50  2 EC50

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 = 50359256   
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
Appetite-regulating hormone


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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 16n/an/an/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/a 8.40E+4n/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/an/an/a 27n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at ghrelin receptor by cell based assay

J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair
Appetite-regulating hormone


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/an/an/a 29n/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50359256
PNG
(CHEMBL1923502 | ULIMORELIN)
Show SMILES C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 |r|
Show InChI InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
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n/an/a 6.60E+4n/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 54: 8305-20 (2011)


Article DOI: 10.1021/jm2007062
BindingDB Entry DOI: 10.7270/Q2930TK0
More data for this
Ligand-Target Pair