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Compile Data Set for Download or QSAR

Found 625 hits with Last Name = 'gnerre' and Initial = 'c'   
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
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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0.530n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to SNAP-tag fused human CXCR7 expressed in HEK293 cells by HTRF assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555334
PNG
(CHEMBL4758472 | US11306078, Example 1.001b)
Show SMILES CC(C)(NC(=O)[C@H]1CN(CC[C@@H]1NC(=O)c1cc(on1)-c1ccc(F)cc1F)C1CCCCC1)c1ccccn1 |r|
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n/an/a 0.370n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555345
PNG
(CHEMBL4799528 | US11306078, Example 2.072)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CCC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555336
PNG
(CHEMBL4794973 | US11306078, Example 1.002b)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(C[C@@H]2C(=O)NC2(CC2)c2ncccn2)C2CCCCC2)c(F)c1 |r|
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n/an/a 0.75n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.864n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.903n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.962n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.985n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 0.989n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409078
PNG
(CHEMBL325761)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(F)c(F)c3)ccc12
Show InChI InChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-13(4-5-14(10)17)22-9-12-3-6-15(19)16(20)7-12/h3-8H,9H2,1-2H3
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MMDB

KEGG

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B.MOAD
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n/an/a 1.15n/an/an/an/an/an/a



Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555296
PNG
(CHEMBL4753893 | US11306078, Example 1.186)
Show SMILES CN(C)C(=O)[C@@H]1CN(CC[C@H]1NC(=O)c1cc(on1)-c1ccc(F)cc1F)C1CCCCC1 |r|
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced respo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387199
PNG
(CHEMBL2048197)
Show SMILES COc1ccc(cc1CSc1nc2cc(F)ccc2n1CC(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C24H19FN2O4S/c1-31-21-10-7-16(23(30)15-5-3-2-4-6-15)11-17(21)14-32-24-26-19-12-18(25)8-9-20(19)27(24)13-22(28)29/h2-12H,13-14H2,1H3,(H,28,29)
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n/an/a 1.70n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555346
PNG
(CHEMBL4741307 | US11306078, Example 4.029)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(C[C@@H]2C(=O)NC2(CC2)c2ncccn2)C2CCCC2)c(F)c1 |r|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555267
PNG
(CHEMBL4794569)
Show SMILES O[C@H]1CN(CC[C@@H]1NC(=O)c1cc(on1)-c1ccc(F)cc1F)C1CCCCC1 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced respo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387205
PNG
(CHEMBL2048189)
Show SMILES COc1ccc(cc1CSc1nc2cc(ccc2n1CC(O)=O)[N+]([O-])=O)C(C)=O
Show InChI InChI=1S/C19H17N3O6S/c1-11(23)12-3-6-17(28-2)13(7-12)10-29-19-20-15-8-14(22(26)27)4-5-16(15)21(19)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387184
PNG
(CHEMBL2048187)
Show SMILES COc1ccc(cc1CSc1nc2cc(F)ccc2n1CC(O)=O)C(C)=O
Show InChI InChI=1S/C19H17FN2O4S/c1-11(23)12-3-6-17(26-2)13(7-12)10-27-19-21-15-8-14(20)4-5-16(15)22(19)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555297
PNG
(CHEMBL4744654)
Show SMILES CO[C@H]1CN(CC[C@@H]1NC(=O)c1cc(on1)-c1ccc(F)cc1F)C1CCCCC1 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced respo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555261
PNG
(CHEMBL4795114)
Show SMILES COC(=O)[C@H]1CN(CC[C@@H]1NC(=O)c1cc(on1)-c1ccc(F)cc1F)C1CCCCC1 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced respo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387187
PNG
(CHEMBL2048183)
Show SMILES COc1ccc(cc1CSc1nc2ccccc2n1CC(O)=O)C(C)=O
Show InChI InChI=1S/C19H18N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19-20-15-5-3-4-6-16(15)21(19)10-18(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells in presence of 0.5% human serum albumin


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Mus musculus)
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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TBA

Assay Description
Antagonist activity at mouse CXCR7 expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response i...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Canis lupus familiaris)
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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TBA

Assay Description
Antagonist activity at dog CXCR7 expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response incubat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409099
PNG
(CHEMBL356977)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(c3)[N+]([O-])=O)ccc12
Show InChI InChI=1S/C18H15NO5/c1-11-12(2)18(20)24-17-9-15(6-7-16(11)17)23-10-13-4-3-5-14(8-13)19(21)22/h3-9H,10H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50282510
PNG
(7-(4-Chloro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C18H15ClO3/c1-11-12(2)18(20)22-17-9-15(7-8-16(11)17)21-10-13-3-5-14(19)6-4-13/h3-9H,10H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555347
PNG
(CHEMBL4758009 | US11306078, Example 2.09)
Show SMILES CC1(CN2CC[C@H](NC(=O)c3cc(on3)-c3ccc(F)cc3F)[C@H](C2)C(=O)NC2(CC2)c2ncccn2)CC1 |r|
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TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555325
PNG
(CHEMBL4740027)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(C[C@@H]2C(=O)NCCc2ccccc2)C2CCCCC2)c(F)c1 |r|
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TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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TBA

Assay Description
Insurmountable antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL1...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409097
PNG
(CHEMBL108697)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(F)c3)ccc12
Show InChI InChI=1S/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387205
PNG
(CHEMBL2048189)
Show SMILES COc1ccc(cc1CSc1nc2cc(ccc2n1CC(O)=O)[N+]([O-])=O)C(C)=O
Show InChI InChI=1S/C19H17N3O6S/c1-11(23)12-3-6-17(28-2)13(7-12)10-29-19-20-15-8-14(22(26)27)4-5-16(15)21(19)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387189
PNG
(CHEMBL2048204)
Show SMILES COc1ccc(cc1CSc1nc2cc(F)ccc2n1CC(O)=O)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C26H22FN3O4S/c1-34-23-9-6-17(25(33)29-11-10-16-4-2-3-5-21(16)29)12-18(23)15-35-26-28-20-13-19(27)7-8-22(20)30(26)14-24(31)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,32)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387204
PNG
(CHEMBL2048190)
Show SMILES COc1ccc(cc1CSc1nc2cc(ccc2n1CC(O)=O)C(F)(F)F)C(C)=O
Show InChI InChI=1S/C20H17F3N2O4S/c1-11(26)12-3-6-17(29-2)13(7-12)10-30-19-24-15-8-14(20(21,22)23)4-5-16(15)25(19)9-18(27)28/h3-8H,9-10H2,1-2H3,(H,27,28)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50282502
PNG
(7-(4-Fluoro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(F)cc3)ccc12
Show InChI InChI=1S/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(7-8-16(11)17)21-10-13-3-5-14(19)6-4-13/h3-9H,10H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409109
PNG
(CHEMBL108928)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cc(F)cc(F)c3)ccc12
Show InChI InChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-15(3-4-16(10)17)22-9-12-5-13(19)7-14(20)6-12/h3-8H,9H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Rattus norvegicus)
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at rat CXCR7 expressed in HEK293 cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response incubat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Atypical chemokine receptor 3


(Homo sapiens (Human))
BDBM50555343
PNG
(CHEMBL4782111 | US11306078, Example 4.032)
Show SMILES Fc1ccc(-c2cc(no2)C(=O)N[C@H]2CCN(CC3CC3)C[C@@H]2C(=O)NC2(CC2)c2ncccn2)c(F)c1 |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01588
BindingDB Entry DOI: 10.7270/Q20P13P3
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50231957
PNG
(7-(3-Chloro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H15ClO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409101
PNG
(CHEMBL142799)
Show SMILES O=c1oc2cc(OCc3ccccc3)ccc2c2CCCc12
Show InChI InChI=1S/C19H16O3/c20-19-17-8-4-7-15(17)16-10-9-14(11-18(16)22-19)21-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409092
PNG
(CHEMBL146222)
Show SMILES O=c1oc2cc(OCc3ccccc3)ccc2c2CCCCc12
Show InChI InChI=1S/C20H18O3/c21-20-18-9-5-4-8-16(18)17-11-10-15(12-19(17)23-20)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409093
PNG
(CHEMBL111310)
Show SMILES COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
Show InChI InChI=1S/C19H18O4/c1-12-13(2)19(20)23-18-10-16(7-8-17(12)18)22-11-14-5-4-6-15(9-14)21-3/h4-10H,11H2,1-3H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))
BDBM50409084
PNG
(CHEMBL145792)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(cc3)C#N)ccc12
Show InChI InChI=1S/C19H15NO3/c1-12-13(2)19(21)23-18-9-16(7-8-17(12)18)22-11-15-5-3-14(10-20)4-6-15/h3-9H,11H2,1-2H3
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Universit£ de Lausanne

Curated by ChEMBL


Assay Description
Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%


J Med Chem 43: 4747-58 (2000)


BindingDB Entry DOI: 10.7270/Q20K29RT
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387189
PNG
(CHEMBL2048204)
Show SMILES COc1ccc(cc1CSc1nc2cc(F)ccc2n1CC(O)=O)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C26H22FN3O4S/c1-34-23-9-6-17(25(33)29-11-10-16-4-2-3-5-21(16)29)12-18(23)15-35-26-28-20-13-19(27)7-8-22(20)30(26)14-24(31)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,32)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387199
PNG
(CHEMBL2048197)
Show SMILES COc1ccc(cc1CSc1nc2cc(F)ccc2n1CC(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C24H19FN2O4S/c1-31-21-10-7-16(23(30)15-5-3-2-4-6-15)11-17(21)14-32-24-26-19-12-18(25)8-9-20(19)27(24)13-22(28)29/h2-12H,13-14H2,1H3,(H,28,29)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387200
PNG
(CHEMBL2048194)
Show SMILES CCOc1ccc(cc1CSc1nc2cc(F)ccc2n1CC(O)=O)C(C)=O
Show InChI InChI=1S/C20H19FN2O4S/c1-3-27-18-7-4-13(12(2)24)8-14(18)11-28-20-22-16-9-15(21)5-6-17(16)23(20)10-19(25)26/h4-9H,3,10-11H2,1-2H3,(H,25,26)
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n/an/a 4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50387201
PNG
(CHEMBL2048193)
Show SMILES COc1ccc(cc1CSc1nc2cc(C=O)ccc2n1CC(O)=O)C(C)=O
Show InChI InChI=1S/C20H18N2O5S/c1-12(24)14-4-6-18(27-2)15(8-14)11-28-20-21-16-7-13(10-23)3-5-17(16)22(20)9-19(25)26/h3-8,10H,9,11H2,1-2H3,(H,25,26)
PDB

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PubMed
n/an/a 4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4660-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.087
BindingDB Entry DOI: 10.7270/Q2M32WTH
More data for this
Ligand-Target Pair
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