BindingDB logo
myBDB logout

PubMed code 21802943

Compile data set for download or QSAR
Found 85 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Smoothened homolog


(Homo sapiens (Human))		BDBM50352268
PNG
(CHEMBL1822467)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1
Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352268
PNG
(CHEMBL1822467)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1
Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352269
PNG
(CHEMBL1822466)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352270
PNG
(CHEMBL1822465)
Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352269
PNG
(CHEMBL1822466)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352296
PNG
(CHEMBL1822468)
Show SMILES FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352296
PNG
(CHEMBL1822468)
Show SMILES FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C22H24F2N6O2/c23-22(24)9-7-16(8-10-22)25-20(31)29-11-13-30(14-12-29)21-27-19(28-32-21)18-6-5-15-3-1-2-4-17(15)26-18/h1-6,16H,7-14H2,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352271
PNG
(CHEMBL1822463)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCOCC1
Show InChI InChI=1S/C26H35N7O3/c1-31-21-7-3-2-6-20(21)28-23(31)22-29-24(36-30-22)19-8-12-32(13-9-19)25(34)27-18-26(10-4-5-11-26)33-14-16-35-17-15-33/h2-3,6-7,19H,4-5,8-18H2,1H3,(H,27,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352270
PNG
(CHEMBL1822465)
Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352272
PNG
(CHEMBL1822447)
Show SMILES CC(C)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C26H34N6O2/c1-18(2)30-26(13-5-6-14-26)17-27-25(33)32-15-11-20(12-16-32)24-29-23(31-34-24)22-10-9-19-7-3-4-8-21(19)28-22/h3-4,7-10,18,20,30H,5-6,11-17H2,1-2H3,(H,27,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352271
PNG
(CHEMBL1822463)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCOCC1
Show InChI InChI=1S/C26H35N7O3/c1-31-21-7-3-2-6-20(21)28-23(31)22-29-24(36-30-22)19-8-12-32(13-9-19)25(34)27-18-26(10-4-5-11-26)33-14-16-35-17-15-33/h2-3,6-7,19H,4-5,8-18H2,1H3,(H,27,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352273
PNG
(CHEMBL1822464)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1
Show InChI InChI=1S/C27H37N7O2/c1-32-22-10-4-3-9-21(22)29-24(32)23-30-25(36-31-23)20-11-17-33(18-12-20)26(35)28-19-27(13-5-6-14-27)34-15-7-2-8-16-34/h3-4,9-10,20H,2,5-8,11-19H2,1H3,(H,28,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352273
PNG
(CHEMBL1822464)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1
Show InChI InChI=1S/C27H37N7O2/c1-32-22-10-4-3-9-21(22)29-24(32)23-30-25(36-31-23)20-11-17-33(18-12-20)26(35)28-19-27(13-5-6-14-27)34-15-7-2-8-16-34/h3-4,9-10,20H,2,5-8,11-19H2,1H3,(H,28,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352259
PNG
(CHEMBL1822302)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H36N6O3/c35-27(29-20-28(12-4-1-5-13-28)34-16-18-36-19-17-34)33-14-10-22(11-15-33)26-31-25(32-37-26)24-9-8-21-6-2-3-7-23(21)30-24/h2-3,6-9,22H,1,4-5,10-20H2,(H,29,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352263
PNG
(CHEMBL1822294)
Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H34N6O3/c34-26(28-19-27(11-3-4-12-27)33-15-17-35-18-16-33)32-13-9-21(10-14-32)25-30-24(31-36-25)23-8-7-20-5-1-2-6-22(20)29-23/h1-2,5-8,21H,3-4,9-19H2,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352261
PNG
(CHEMBL1822304)
Show SMILES O=C(NCC1(CCCC1)N1CCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H34N6O2/c34-26(28-19-27(13-3-4-14-27)33-15-5-6-16-33)32-17-11-21(12-18-32)25-30-24(31-35-25)23-10-9-20-7-1-2-8-22(20)29-23/h1-2,7-10,21H,3-6,11-19H2,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352261
PNG
(CHEMBL1822304)
Show SMILES O=C(NCC1(CCCC1)N1CCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H34N6O2/c34-26(28-19-27(13-3-4-14-27)33-15-5-6-16-33)32-17-11-21(12-18-32)25-30-24(31-35-25)23-10-9-20-7-1-2-8-22(20)29-23/h1-2,7-10,21H,3-6,11-19H2,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352265
PNG
(CHEMBL1822446)
Show SMILES CCNC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-2-27-25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-29-22(30-33-23)21-10-9-18-7-3-4-8-20(18)28-21/h3-4,7-10,19,27H,2,5-6,11-17H2,1H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352262
PNG
(CHEMBL1822443)
Show SMILES CCN(CC)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C27H36N6O2/c1-3-33(4-2)27(15-7-8-16-27)19-28-26(34)32-17-13-21(14-18-32)25-30-24(31-35-25)23-12-11-20-9-5-6-10-22(20)29-23/h5-6,9-12,21H,3-4,7-8,13-19H2,1-2H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352260
PNG
(CHEMBL1822442)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H36N6O2/c35-27(29-20-28(14-4-5-15-28)34-16-6-1-7-17-34)33-18-12-22(13-19-33)26-31-25(32-36-26)24-11-10-21-8-2-3-9-23(21)30-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,29,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352260
PNG
(CHEMBL1822442)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H36N6O2/c35-27(29-20-28(14-4-5-15-28)34-16-6-1-7-17-34)33-18-12-22(13-19-33)26-31-25(32-36-26)24-11-10-21-8-2-3-9-23(21)30-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,29,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352262
PNG
(CHEMBL1822443)
Show SMILES CCN(CC)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C27H36N6O2/c1-3-33(4-2)27(15-7-8-16-27)19-28-26(34)32-17-13-21(14-18-32)25-30-24(31-35-25)23-12-11-20-9-5-6-10-22(20)29-23/h5-6,9-12,21H,3-4,7-8,13-19H2,1-2H3,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352272
PNG
(CHEMBL1822447)
Show SMILES CC(C)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C26H34N6O2/c1-18(2)30-26(13-5-6-14-26)17-27-25(33)32-15-11-20(12-16-32)24-29-23(31-34-24)22-10-9-19-7-3-4-8-21(19)28-22/h3-4,7-10,18,20,30H,5-6,11-17H2,1-2H3,(H,27,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352274
PNG
(CHEMBL1822459)
Show SMILES CCN1CCCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C25H32N6O2/c1-2-30-14-6-5-8-20(30)17-26-25(32)31-15-12-19(13-16-31)24-28-23(29-33-24)22-11-10-18-7-3-4-9-21(18)27-22/h3-4,7,9-11,19-20H,2,5-6,8,12-17H2,1H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 64n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352259
PNG
(CHEMBL1822302)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H36N6O3/c35-27(29-20-28(12-4-1-5-13-28)34-16-18-36-19-17-34)33-14-10-22(11-15-33)26-31-25(32-37-26)24-9-8-21-6-2-3-7-23(21)30-24/h2-3,6-9,22H,1,4-5,10-20H2,(H,29,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 72n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352274
PNG
(CHEMBL1822459)
Show SMILES CCN1CCCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C25H32N6O2/c1-2-30-14-6-5-8-20(30)17-26-25(32)31-15-12-19(13-16-31)24-28-23(29-33-24)22-11-10-18-7-3-4-9-21(18)27-22/h3-4,7,9-11,19-20H,2,5-6,8,12-17H2,1H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352265
PNG
(CHEMBL1822446)
Show SMILES CCNC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-2-27-25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-29-22(30-33-23)21-10-9-18-7-3-4-8-20(18)28-21/h3-4,7-10,19,27H,2,5-6,11-17H2,1H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 91n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352263
PNG
(CHEMBL1822294)
Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H34N6O3/c34-26(28-19-27(11-3-4-12-27)33-15-17-35-18-16-33)32-13-9-21(10-14-32)25-30-24(31-36-25)23-8-7-20-5-1-2-6-22(20)29-23/h1-2,5-8,21H,3-4,9-19H2,(H,28,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352275
PNG
(CHEMBL1822449)
Show SMILES FC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H35FN6O2/c29-22-11-17-35(18-12-22)28(13-3-4-14-28)19-30-27(36)34-15-9-21(10-16-34)26-32-25(33-37-26)24-8-7-20-5-1-2-6-23(20)31-24/h1-2,5-8,21-22H,3-4,9-19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352276
PNG
(CHEMBL1822448)
Show SMILES O=C(NCC1(CCCC1)NC1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H38N6O2/c36-28(30-20-29(16-6-7-17-29)33-23-9-2-1-3-10-23)35-18-14-22(15-19-35)27-32-26(34-37-27)25-13-12-21-8-4-5-11-24(21)31-25/h4-5,8,11-13,22-23,33H,1-3,6-7,9-10,14-20H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352277
PNG
(CHEMBL1822450)
Show SMILES FC1(F)CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H34F2N6O2/c29-28(30)13-17-36(18-14-28)27(11-3-4-12-27)19-31-26(37)35-15-9-21(10-16-35)25-33-24(34-38-25)23-8-7-20-5-1-2-6-22(20)32-23/h1-2,5-8,21H,3-4,9-19H2,(H,31,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352275
PNG
(CHEMBL1822449)
Show SMILES FC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H35FN6O2/c29-22-11-17-35(18-12-22)28(13-3-4-14-28)19-30-27(36)34-15-9-21(10-16-34)26-32-25(33-37-26)24-8-7-20-5-1-2-6-23(20)31-24/h1-2,5-8,21-22H,3-4,9-19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352279
PNG
(CHEMBL1822453)
Show SMILES O=C(NCC(N1CCCCC1)c1ccccc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C30H34N6O2/c37-30(31-21-27(23-10-3-1-4-11-23)35-17-7-2-8-18-35)36-19-15-24(16-20-36)29-33-28(34-38-29)26-14-13-22-9-5-6-12-25(22)32-26/h1,3-6,9-14,24,27H,2,7-8,15-21H2,(H,31,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352278
PNG
(CHEMBL1822451)
Show SMILES COC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C29H38N6O3/c1-37-23-12-18-35(19-13-23)29(14-4-5-15-29)20-30-28(36)34-16-10-22(11-17-34)27-32-26(33-38-27)25-9-8-21-6-2-3-7-24(21)31-25/h2-3,6-9,22-23H,4-5,10-20H2,1H3,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352280
PNG
(CHEMBL1822297)
Show SMILES O=C(NCC1(CCCC1)C(=O)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H36N6O3/c36-27(34-16-6-1-7-17-34)29(14-4-5-15-29)20-30-28(37)35-18-12-22(13-19-35)26-32-25(33-38-26)24-11-10-21-8-2-3-9-23(21)31-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,30,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352281
PNG
(CHEMBL1822303)
Show SMILES O=C(NCC1(CCCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352266
PNG
(CHEMBL1822301)
Show SMILES CC(C)(CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1)N1CCOCC1
Show InChI InChI=1S/C25H32N6O3/c1-25(2,31-13-15-33-16-14-31)17-26-24(32)30-11-9-19(10-12-30)23-28-22(29-34-23)21-8-7-18-5-3-4-6-20(18)27-21/h3-8,19H,9-17H2,1-2H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 290n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352282
PNG
(CHEMBL1822457)
Show SMILES CCN1CCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C24H30N6O2/c1-2-29-13-5-7-19(29)16-25-24(31)30-14-11-18(12-15-30)23-27-22(28-32-23)21-10-9-17-6-3-4-8-20(17)26-21/h3-4,6,8-10,18-19H,2,5,7,11-16H2,1H3,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 290n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352283
PNG
(CHEMBL1822460)
Show SMILES CCN1CCOCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C24H30N6O3/c1-2-29-13-14-32-16-19(29)15-25-24(31)30-11-9-18(10-12-30)23-27-22(28-33-23)21-8-7-17-5-3-4-6-20(17)26-21/h3-8,18-19H,2,9-16H2,1H3,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352267
PNG
(CHEMBL1822444)
Show SMILES CN(C)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-30(2)25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-28-22(29-33-23)21-10-9-18-7-3-4-8-20(18)27-21/h3-4,7-10,19H,5-6,11-17H2,1-2H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352284
PNG
(CHEMBL1822298)
Show SMILES CC(=O)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H30N6O3/c1-17(32)29-25(12-4-5-13-25)16-26-24(33)31-14-10-19(11-15-31)23-28-22(30-34-23)21-9-8-18-6-2-3-7-20(18)27-21/h2-3,6-9,19H,4-5,10-16H2,1H3,(H,26,33)(H,29,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 320n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352279
PNG
(CHEMBL1822453)
Show SMILES O=C(NCC(N1CCCCC1)c1ccccc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C30H34N6O2/c37-30(31-21-27(23-10-3-1-4-11-23)35-17-7-2-8-18-35)36-19-15-24(16-20-36)29-33-28(34-38-29)26-14-13-22-9-5-6-12-25(22)32-26/h1,3-6,9-14,24,27H,2,7-8,15-21H2,(H,31,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352264
PNG
(CHEMBL1822458)
Show SMILES CC(C)N1CCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C25H32N6O2/c1-17(2)31-13-5-7-20(31)16-26-25(32)30-14-11-19(12-15-30)24-28-23(29-33-24)22-10-9-18-6-3-4-8-21(18)27-22/h3-4,6,8-10,17,19-20H,5,7,11-16H2,1-2H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352285
PNG
(CHEMBL1822462)
Show SMILES CN1CCc2ccccc2C1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H30N6O2/c1-33-15-12-19-6-2-4-8-22(19)25(33)18-29-28(35)34-16-13-21(14-17-34)27-31-26(32-36-27)24-11-10-20-7-3-5-9-23(20)30-24/h2-11,21,25H,12-18H2,1H3,(H,29,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352267
PNG
(CHEMBL1822444)
Show SMILES CN(C)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-30(2)25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-28-22(29-33-23)21-10-9-18-7-3-4-8-20(18)27-21/h3-4,7-10,19H,5-6,11-17H2,1-2H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 370n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352286
PNG
(CHEMBL1822461)
Show SMILES O=C(NCC1NCCc2ccccc12)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H28N6O2/c34-27(29-17-24-21-7-3-1-5-18(21)11-14-28-24)33-15-12-20(13-16-33)26-31-25(32-35-26)23-10-9-19-6-2-4-8-22(19)30-23/h1-10,20,24,28H,11-17H2,(H,29,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352283
PNG
(CHEMBL1822460)
Show SMILES CCN1CCOCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C24H30N6O3/c1-2-29-13-14-32-16-19(29)15-25-24(31)30-11-9-18(10-12-30)23-27-22(28-33-23)21-8-7-17-5-3-4-6-20(17)26-21/h3-8,18-19H,2,9-16H2,1H3,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352287
PNG
(CHEMBL1822452)
Show SMILES CN1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H37N7O2/c1-33-16-18-35(19-17-33)28(12-4-5-13-28)20-29-27(36)34-14-10-22(11-15-34)26-31-25(32-37-26)24-9-8-21-6-2-3-7-23(21)30-24/h2-3,6-9,22H,4-5,10-20H2,1H3,(H,29,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352285
PNG
(CHEMBL1822462)
Show SMILES CN1CCc2ccccc2C1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H30N6O2/c1-33-15-12-19-6-2-4-8-22(19)25(33)18-29-28(35)34-16-13-21(14-17-34)27-31-26(32-36-27)24-11-10-20-7-3-5-9-23(20)30-24/h2-11,21,25H,12-18H2,1H3,(H,29,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 470n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352281
PNG
(CHEMBL1822303)
Show SMILES O=C(NCC1(CCCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352282
PNG
(CHEMBL1822457)
Show SMILES CCN1CCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C24H30N6O2/c1-2-29-13-5-7-19(29)16-25-24(31)30-14-11-18(12-15-30)23-27-22(28-32-23)21-10-9-17-6-3-4-8-20(17)26-21/h3-4,6,8-10,18-19H,2,5,7,11-16H2,1H3,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352287
PNG
(CHEMBL1822452)
Show SMILES CN1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H37N7O2/c1-33-16-18-35(19-17-33)28(12-4-5-13-28)20-29-27(36)34-14-10-22(11-15-34)26-31-25(32-37-26)24-9-8-21-6-2-3-7-23(21)30-24/h2-3,6-9,22H,4-5,10-20H2,1H3,(H,29,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352276
PNG
(CHEMBL1822448)
Show SMILES O=C(NCC1(CCCC1)NC1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H38N6O2/c36-28(30-20-29(16-6-7-17-29)33-23-9-2-1-3-10-23)35-18-14-22(15-19-35)27-32-26(34-37-27)25-13-12-21-8-4-5-11-24(21)31-25/h4-5,8,11-13,22-23,33H,1-3,6-7,9-10,14-20H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352278
PNG
(CHEMBL1822451)
Show SMILES COC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C29H38N6O3/c1-37-23-12-18-35(19-13-23)29(14-4-5-15-29)20-30-28(36)34-16-10-22(11-17-34)27-32-26(33-38-27)25-9-8-21-6-2-3-7-24(21)31-25/h2-3,6-9,22-23H,4-5,10-20H2,1H3,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 530n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352286
PNG
(CHEMBL1822461)
Show SMILES O=C(NCC1NCCc2ccccc12)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H28N6O2/c34-27(29-17-24-21-7-3-1-5-18(21)11-14-28-24)33-15-12-20(13-16-33)26-31-25(32-35-26)23-10-9-19-6-2-4-8-22(19)30-23/h1-10,20,24,28H,11-17H2,(H,29,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352288
PNG
(CHEMBL1822445)
Show SMILES NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C23H28N6O2/c24-23(11-3-4-12-23)15-25-22(30)29-13-9-17(10-14-29)21-27-20(28-31-21)19-8-7-16-5-1-2-6-18(16)26-19/h1-2,5-8,17H,3-4,9-15,24H2,(H,25,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352264
PNG
(CHEMBL1822458)
Show SMILES CC(C)N1CCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C25H32N6O2/c1-17(2)31-13-5-7-20(31)16-26-25(32)30-14-11-19(12-15-30)24-28-23(29-33-24)22-10-9-18-6-3-4-8-21(18)27-22/h3-4,6,8-10,17,19-20H,5,7,11-16H2,1-2H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352266
PNG
(CHEMBL1822301)
Show SMILES CC(C)(CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1)N1CCOCC1
Show InChI InChI=1S/C25H32N6O3/c1-25(2,31-13-15-33-16-14-31)17-26-24(32)30-11-9-19(10-12-30)23-28-22(29-34-23)21-8-7-18-5-3-4-6-20(18)27-21/h3-8,19H,9-17H2,1-2H3,(H,26,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 670n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352288
PNG
(CHEMBL1822445)
Show SMILES NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C23H28N6O2/c24-23(11-3-4-12-23)15-25-22(30)29-13-9-17(10-14-29)21-27-20(28-31-21)19-8-7-16-5-1-2-6-18(16)26-19/h1-2,5-8,17H,3-4,9-15,24H2,(H,25,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 790n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352289
PNG
(CHEMBL1822295)
Show SMILES O=C(NCC1(CCCC1)c1ccccc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H31N5O2/c35-28(30-20-29(16-6-7-17-29)23-9-2-1-3-10-23)34-18-14-22(15-19-34)27-32-26(33-36-27)25-13-12-21-8-4-5-11-24(21)31-25/h1-5,8-13,22H,6-7,14-20H2,(H,30,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 810n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352290
PNG
(CHEMBL1822296)
Show SMILES OCC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C24H29N5O3/c30-16-24(11-3-4-12-24)15-25-23(31)29-13-9-18(10-14-29)22-27-21(28-32-22)20-8-7-17-5-1-2-6-19(17)26-20/h1-2,5-8,18,30H,3-4,9-16H2,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 910n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352277
PNG
(CHEMBL1822450)
Show SMILES FC1(F)CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H34F2N6O2/c29-28(30)13-17-36(18-14-28)27(11-3-4-12-27)19-31-26(37)35-15-9-21(10-16-35)25-33-24(34-38-25)23-8-7-20-5-1-2-6-22(20)32-23/h1-2,5-8,21H,3-4,9-19H2,(H,31,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 950n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352291
PNG
(CHEMBL1822299)
Show SMILES CC(C)(C)OC(=O)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H36N6O4/c1-27(2,3)37-26(36)32-28(14-6-7-15-28)18-29-25(35)34-16-12-20(13-17-34)24-31-23(33-38-24)22-11-10-19-8-4-5-9-21(19)30-22/h4-5,8-11,20H,6-7,12-18H2,1-3H3,(H,29,35)(H,32,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352292
PNG
(CHEMBL1822455)
Show SMILES O=C(NCC(N1CCOCC1)c1cccnc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H31N7O3/c36-28(30-19-25(22-5-3-11-29-18-22)34-14-16-37-17-15-34)35-12-9-21(10-13-35)27-32-26(33-38-27)24-8-7-20-4-1-2-6-23(20)31-24/h1-8,11,18,21,25H,9-10,12-17,19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352293
PNG
(CHEMBL1822454)
Show SMILES O=C(NCC(N1CCOCC1)c1ccccn1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H31N7O3/c36-28(30-19-25(23-7-3-4-12-29-23)34-15-17-37-18-16-34)35-13-10-21(11-14-35)27-32-26(33-38-27)24-9-8-20-5-1-2-6-22(20)31-24/h1-9,12,21,25H,10-11,13-19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352294
PNG
(CHEMBL1822300)
Show SMILES O=C(NCCN1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C23H28N6O3/c30-23(24-9-12-28-13-15-31-16-14-28)29-10-7-18(8-11-29)22-26-21(27-32-22)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,18H,7-16H2,(H,24,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352293
PNG
(CHEMBL1822454)
Show SMILES O=C(NCC(N1CCOCC1)c1ccccn1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H31N7O3/c36-28(30-19-25(23-7-3-4-12-29-23)34-15-17-37-18-16-34)35-13-10-21(11-14-35)27-32-26(33-38-27)24-9-8-20-5-1-2-6-22(20)31-24/h1-9,12,21,25H,10-11,13-19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352259
PNG
(CHEMBL1822302)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H36N6O3/c35-27(29-20-28(12-4-1-5-13-28)34-16-18-36-19-17-34)33-14-10-22(11-15-33)26-31-25(32-37-26)24-9-8-21-6-2-3-7-23(21)30-24/h2-3,6-9,22H,1,4-5,10-20H2,(H,29,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352289
PNG
(CHEMBL1822295)
Show SMILES O=C(NCC1(CCCC1)c1ccccc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H31N5O2/c35-28(30-20-29(16-6-7-17-29)23-9-2-1-3-10-23)34-18-14-22(15-19-34)27-32-26(33-36-27)25-13-12-21-8-4-5-11-24(21)31-25/h1-5,8-13,22H,6-7,14-20H2,(H,30,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352294
PNG
(CHEMBL1822300)
Show SMILES O=C(NCCN1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C23H28N6O3/c30-23(24-9-12-28-13-15-31-16-14-28)29-10-7-18(8-11-29)22-26-21(27-32-22)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,18H,7-16H2,(H,24,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352260
PNG
(CHEMBL1822442)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H36N6O2/c35-27(29-20-28(14-4-5-15-28)34-16-6-1-7-17-34)33-18-12-22(13-19-33)26-31-25(32-36-26)24-11-10-21-8-2-3-9-23(21)30-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,29,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352290
PNG
(CHEMBL1822296)
Show SMILES OCC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C24H29N5O3/c30-16-24(11-3-4-12-24)15-25-23(31)29-13-9-18(10-14-29)22-27-21(28-32-22)20-8-7-17-5-1-2-6-19(17)26-20/h1-2,5-8,18,30H,3-4,9-16H2,(H,25,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.90E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352280
PNG
(CHEMBL1822297)
Show SMILES O=C(NCC1(CCCC1)C(=O)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C29H36N6O3/c36-27(34-16-6-1-7-17-34)29(14-4-5-15-29)20-30-28(37)35-18-12-22(13-19-35)26-32-25(33-38-26)24-11-10-21-8-2-3-9-23(21)31-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,30,37)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352261
PNG
(CHEMBL1822304)
Show SMILES O=C(NCC1(CCCC1)N1CCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H34N6O2/c34-26(28-19-27(13-3-4-14-27)33-15-5-6-16-33)32-17-11-21(12-18-32)25-30-24(31-35-25)23-10-9-20-7-1-2-8-22(20)29-23/h1-2,7-10,21H,3-6,11-19H2,(H,28,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352295
PNG
(CHEMBL1822456)
Show SMILES O=C(NCC(N1CCOCC1)c1ccncc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H31N7O3/c36-28(30-19-25(21-7-11-29-12-8-21)34-15-17-37-18-16-34)35-13-9-22(10-14-35)27-32-26(33-38-27)24-6-5-20-3-1-2-4-23(20)31-24/h1-8,11-12,22,25H,9-10,13-19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 8.60E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352262
PNG
(CHEMBL1822443)
Show SMILES CCN(CC)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C27H36N6O2/c1-3-33(4-2)27(15-7-8-16-27)19-28-26(34)32-17-13-21(14-18-32)25-30-24(31-35-25)23-12-11-20-9-5-6-10-22(20)29-23/h5-6,9-12,21H,3-4,7-8,13-19H2,1-2H3,(H,28,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352292
PNG
(CHEMBL1822455)
Show SMILES O=C(NCC(N1CCOCC1)c1cccnc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H31N7O3/c36-28(30-19-25(22-5-3-11-29-18-22)34-14-16-37-17-15-34)35-12-9-21(10-13-35)27-32-26(33-38-27)24-8-7-20-4-1-2-6-23(20)31-24/h1-8,11,18,21,25H,9-10,12-17,19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352263
PNG
(CHEMBL1822294)
Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H34N6O3/c34-26(28-19-27(11-3-4-12-27)33-15-17-35-18-16-33)32-13-9-21(10-14-32)25-30-24(31-36-25)23-8-7-20-5-1-2-6-22(20)29-23/h1-2,5-8,21H,3-4,9-19H2,(H,28,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352284
PNG
(CHEMBL1822298)
Show SMILES CC(=O)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H30N6O3/c1-17(32)29-25(12-4-5-13-25)16-26-24(33)31-14-10-19(11-15-31)23-28-22(30-34-23)21-9-8-18-6-2-3-7-20(18)27-21/h2-3,6-9,19H,4-5,10-16H2,1H3,(H,26,33)(H,29,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352291
PNG
(CHEMBL1822299)
Show SMILES CC(C)(C)OC(=O)NC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C28H36N6O4/c1-27(2,3)37-26(36)32-28(14-6-7-15-28)18-29-25(35)34-16-12-20(13-17-34)24-31-23(33-38-24)22-11-10-19-8-4-5-9-21(19)30-22/h4-5,8-11,20H,6-7,12-18H2,1-3H3,(H,29,35)(H,32,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352264
PNG
(CHEMBL1822458)
Show SMILES CC(C)N1CCCC1CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C25H32N6O2/c1-17(2)31-13-5-7-20(31)16-26-25(32)30-14-11-19(12-15-30)24-28-23(29-33-24)22-10-9-18-6-3-4-8-21(18)27-22/h3-4,6,8-10,17,19-20H,5,7,11-16H2,1-2H3,(H,26,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50352295
PNG
(CHEMBL1822456)
Show SMILES O=C(NCC(N1CCOCC1)c1ccncc1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H31N7O3/c36-28(30-19-25(21-7-11-29-12-8-21)34-15-17-37-18-16-34)35-13-9-22(10-14-35)27-32-26(33-38-27)24-6-5-20-3-1-2-4-23(20)31-24/h1-8,11-12,22,25H,9-10,13-19H2,(H,30,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352265
PNG
(CHEMBL1822446)
Show SMILES CCNC1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-2-27-25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-29-22(30-33-23)21-10-9-18-7-3-4-8-20(18)28-21/h3-4,7-10,19,27H,2,5-6,11-17H2,1H3,(H,26,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352266
PNG
(CHEMBL1822301)
Show SMILES CC(C)(CNC(=O)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1)N1CCOCC1
Show InChI InChI=1S/C25H32N6O3/c1-25(2,31-13-15-33-16-14-31)17-26-24(32)30-11-9-19(10-12-30)23-28-22(29-34-23)21-8-7-18-5-3-4-6-20(18)27-21/h3-8,19H,9-17H2,1-2H3,(H,26,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.80E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50352267
PNG
(CHEMBL1822444)
Show SMILES CN(C)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1
Show InChI InChI=1S/C25H32N6O2/c1-30(2)25(13-5-6-14-25)17-26-24(32)31-15-11-19(12-16-31)23-28-22(29-33-23)21-10-9-18-7-3-4-8-20(18)27-21/h3-4,7-10,19H,5-6,11-17H2,1-2H3,(H,26,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%