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BDBM50071739 (S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl)-cyclohexylmethyl]-2-methyl-2-[3-(4-nitro-phenyl)-ureido]-propionamide::CHEMBL405908

SMILES: COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1

InChI Key: InChIKey=NNFUWNLENRUDHR-HKBQPEDESA-N

Data: 2 KI  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 4 hits for monomerid = 50071739   
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
NMBR


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
KEGG

UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.170n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
GRPR


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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KEGG
PC cid
PC sid
UniChem
PubMed
1n/an/an/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL


Assay Description
Antagonistic activity against cloned human Bombesin receptor bb2 labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells; 0.66-1.3


Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Neuromedin B receptor


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 0.660n/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair
Gastrin releasing peptide receptor


(Homo sapiens (Human))
BDBM50071739
PNG
((S)-3-(1H-Indol-3-yl)-N-[1-(5-methoxy-pyridin-2-yl...)
Show SMILES COc1ccc(nc1)C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1
Show InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 16n/an/an/an/an/an/a



Cambridge University Forvie Site

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2589-94 (1999)


BindingDB Entry DOI: 10.7270/Q2DB82B4
More data for this
Ligand-Target Pair