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Compile Data Set for Download or QSAR

Found 12532 hits with Last Name = 'li' and Initial = 'q'   
Target
(Institution)
LigandTarget
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349524
PNG
(CHEMBL1808849)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H16BrClN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
PDB
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Article
PubMed
0.00000103n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349522
PNG
(CHEMBL1808847)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
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Article
PubMed
0.00000161n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349526
PNG
(CHEMBL1808851)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16Br2N2O2/c21-15-6-9-18(10-7-15)24(13-14-12-16(22)8-11-19(14)25)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
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Article
PubMed
0.00000548n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349525
PNG
(CHEMBL1808850)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Br
Show InChI InChI=1S/C20H16Br2N2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
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Article
PubMed
0.00000706n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349530
PNG
(CHEMBL1808855)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C20H15Br2FN2O2/c21-14-10-13(19(26)18(22)11-14)12-25(17-8-6-15(23)7-9-17)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)
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PubMed
0.00000713n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349529
PNG
(CHEMBL1808854)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1F
Show InChI InChI=1S/C20H15Br2FN2O2/c21-14-10-13(19(26)16(22)11-14)12-25(18-9-5-4-8-17(18)23)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
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PubMed
0.00000800n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349531
PNG
(CHEMBL1808856)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Cl
Show InChI InChI=1S/C20H15Br2ClN2O2/c21-14-10-13(19(26)16(22)11-14)12-25(18-9-5-4-8-17(18)23)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
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PubMed
0.00000843n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349532
PNG
(CHEMBL1808857)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H15Br2ClN2O2/c21-14-10-13(19(26)18(22)11-14)12-25(17-8-6-15(23)7-9-17)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)
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PubMed
0.00000911n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349523
PNG
(CHEMBL1808848)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Cl
Show InChI InChI=1S/C20H16BrClN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
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PubMed
0.0000124n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349534
PNG
(CHEMBL1808859)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Br)cc1
Show InChI InChI=1S/C20H15Br3N2O2/c21-14-6-8-17(9-7-14)25(20(27)24-16-4-2-1-3-5-16)12-13-10-15(22)11-18(23)19(13)26/h1-11,26H,12H2,(H,24,27)
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PubMed
0.0000172n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349535
PNG
(CHEMBL1808860)
Show SMILES Cc1ccc(cc1)N(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H18Br2N2O2/c1-14-7-9-18(10-8-14)25(21(27)24-17-5-3-2-4-6-17)13-15-11-16(22)12-19(23)20(15)26/h2-12,26H,13H2,1H3,(H,24,27)
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PubMed
0.0000246n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349528
PNG
(CHEMBL1808853)
Show SMILES COc1ccc(cc1)N(Cc1cc(Br)ccc1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26)
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PubMed
0.0000356n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349521
PNG
(CHEMBL1808846)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1F
Show InChI InChI=1S/C20H16BrFN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
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PubMed
0.0000384n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349527
PNG
(CHEMBL1808852)
Show SMILES Cc1ccc(cc1)N(Cc1cc(Br)ccc1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H19BrN2O2/c1-15-7-10-19(11-8-15)24(14-16-13-17(22)9-12-20(16)25)21(26)23-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,23,26)
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Article
PubMed
0.0000578n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349536
PNG
(CHEMBL1808861)
Show SMILES COc1ccc(cc1)N(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H18Br2N2O3/c1-28-18-9-7-17(8-10-18)25(21(27)24-16-5-3-2-4-6-16)13-14-11-15(22)12-19(23)20(14)26/h2-12,26H,13H2,1H3,(H,24,27)
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Article
PubMed
0.000192n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349533
PNG
(CHEMBL1808858)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Br
Show InChI InChI=1S/C20H15Br3N2O2/c21-14-10-13(19(26)17(23)11-14)12-25(18-9-5-4-8-16(18)22)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
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Article
PubMed
0.000759n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50085683
PNG
((+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole | 4...)
Show SMILES C[C@H](c1cnc[nH]1)c1cccc(C)c1C
Show InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
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PubMed
0.0150n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay


J Med Chem 57: 1170-87 (2014)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50199865
PNG
((S)-N-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-y...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C36H42N6O5/c1-21-15-25(43)16-22(2)27(21)19-28(37)36(47)42-14-8-13-32(42)35(46)41-31(18-24-20-39-29-12-7-6-11-26(24)29)34(45)40-30(33(38)44)17-23-9-4-3-5-10-23/h3-7,9-12,15-16,20,28,30-32,39,43H,8,13-14,17-19,37H2,1-2H3,(H2,38,44)(H,40,45)(H,41,46)/t28-,30-,31-,32-/m0/s1
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0.0540n/an/an/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome


Bioorg Med Chem 15: 1237-51 (2007)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370037
PNG
(CHEMBL1744288)
Show SMILES CCc1sccc1Cc1cnc[nH]1
Show InChI InChI=1S/C10H12N2S/c1-2-10-8(3-4-13-10)5-9-6-11-7-12-9/h3-4,6-7H,2,5H2,1H3,(H,11,12)
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0.0700n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370036
PNG
(CHEMBL1203855)
Show SMILES Brc1csc(Cc2cnc[nH]2)c1Br
Show InChI InChI=1S/C8H6Br2N2S/c9-6-3-13-7(8(6)10)1-5-2-11-4-12-5/h2-4H,1H2,(H,11,12)
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0.0700n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370035
PNG
(CHEMBL1788145)
Show SMILES CC(c1cnc[nH]1)c1cscc1Br
Show InChI InChI=1S/C9H9BrN2S/c1-6(9-2-11-5-12-9)7-3-13-4-8(7)10/h2-6H,1H3,(H,11,12)
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0.0800n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370026
PNG
(CHEMBL1744273)
Show SMILES Clc1cc(Cc2cnc[nH]2)c(Cl)s1
Show InChI InChI=1S/C8H6Cl2N2S/c9-7-2-5(8(10)13-7)1-6-3-11-4-12-6/h2-4H,1H2,(H,11,12)
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0.0880n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370020
PNG
(CHEMBL1744270)
Show SMILES C(c1cnc[nH]1)c1csc2ccccc12
Show InChI InChI=1S/C12H10N2S/c1-2-4-12-11(3-1)9(7-15-12)5-10-6-13-8-14-10/h1-4,6-8H,5H2,(H,13,14)
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0.0900n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50146490
PNG
(3-(S)-Benzo[1,3]dioxol-5-yl-3-({(R)-5-oxo-1-[3-(1,...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H]1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H27N5O6/c31-22-10-16(13-30(22)18-4-1-3-17(11-18)28-25-26-7-2-8-27-25)24(34)29-19(12-23(32)33)15-5-6-20-21(9-15)36-14-35-20/h1,3-6,9,11,16,19H,2,7-8,10,12-14H2,(H,29,34)(H,32,33)(H2,26,27,28)/t16-,19+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin).


Bioorg Med Chem Lett 14: 2905-9 (2004)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344099
PNG
(2-(1-(5-chlorobenzo[b]thiophen-2-ylsulfonyl)-3-oxo...)
Show SMILES Clc1ccc2sc(cc2c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C30H35ClN4O4S2/c31-23-8-10-27-22(16-23)17-29(40-27)41(38,39)35-14-11-32-30(37)26(35)18-28(36)33-25-6-4-5-21-15-20(7-9-24(21)25)19-34-12-2-1-3-13-34/h7-10,15-17,25-26H,1-6,11-14,18-19H2,(H,32,37)(H,33,36)/t25-,26?/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344098
PNG
(2-(1-(3-bromo-5-chlorothiophen-2-ylsulfonyl)-3-oxo...)
Show SMILES Clc1cc(Br)c(s1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C26H32BrClN4O4S2/c27-20-14-23(28)37-26(20)38(35,36)32-12-9-29-25(34)22(32)15-24(33)30-21-6-4-5-18-13-17(7-8-19(18)21)16-31-10-2-1-3-11-31/h7-8,13-14,21-22H,1-6,9-12,15-16H2,(H,29,34)(H,30,33)/t21-,22?/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50272453
PNG
(2-((R)-1-(3,4-dichlorophenylsulfonyl)-3-oxo-1,2,3,...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc23)C(=O)Nc2ccccc12
Show InChI InChI=1S/C32H34Cl2N4O4S/c33-25-14-12-23(18-26(25)34)43(41,42)38-29-10-3-2-8-28(29)36-32(40)30(38)19-31(39)35-27-9-6-7-22-17-21(11-13-24(22)27)20-37-15-4-1-5-16-37/h2-3,8,10-14,17-18,27,30H,1,4-7,9,15-16,19-20H2,(H,35,39)(H,36,40)/t27-,30-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370021
PNG
(CHEMBL1744272)
Show SMILES Cc1csc(C)c1Cc1cnc[nH]1
Show InChI InChI=1S/C10H12N2S/c1-7-5-13-8(2)10(7)3-9-4-11-6-12-9/h4-6H,3H2,1-2H3,(H,11,12)
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0.100n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50191633
PNG
((3S)-3-{(cyclopropylmethyl)[3-(5-fluoro-1H-indol-3...)
Show SMILES NC(=O)c1ccc(F)c2OC[C@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1
Show InChI InChI=1S/C25H27F2N3O2/c26-17-5-8-23-20(10-17)16(12-29-23)2-1-9-30(13-15-3-4-15)18-11-21-19(25(28)31)6-7-22(27)24(21)32-14-18/h5-8,10,12,15,18,29H,1-4,9,11,13-14H2,(H2,28,31)/t18-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 49: 4785-9 (2006)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344111
PNG
(CHEMBL1777969 | N-((R)-6-((4-methylpiperidin-1-yl)...)
Show SMILES CC1CCN(Cc2ccc3[C@@H](CCCc3c2)NC(=O)C[C@H]2N(CCNC2=O)S(=O)(=O)c2ccc(C)cc2)CC1
Show InChI InChI=1S/C30H40N4O4S/c1-21-6-9-25(10-7-21)39(37,38)34-17-14-31-30(36)28(34)19-29(35)32-27-5-3-4-24-18-23(8-11-26(24)27)20-33-15-12-22(2)13-16-33/h6-11,18,22,27-28H,3-5,12-17,19-20H2,1-2H3,(H,31,36)(H,32,35)/t27-,28-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344097
PNG
(2-(1-(4-methyl-3-(trifluoromethyl)phenylsulfonyl)-...)
Show SMILES Cc1ccc(cc1C(F)(F)F)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C30H37F3N4O4S/c1-20-8-10-23(17-25(20)30(31,32)33)42(40,41)37-15-12-34-29(39)27(37)18-28(38)35-26-7-5-6-22-16-21(9-11-24(22)26)19-36-13-3-2-4-14-36/h8-11,16-17,26-27H,2-7,12-15,18-19H2,1H3,(H,34,39)(H,35,38)/t26-,27?/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50377656
PNG
(CHEMBL259534)
Show SMILES Clc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C24H17ClN4O3/c25-17-10-13-21(26-15-17)28-24(32)19-5-1-2-6-20(19)27-23(31)16-8-11-18(12-9-16)29-14-4-3-7-22(29)30/h1-15H,(H,27,31)(H,26,28,32)
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0.140n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectr...


Eur J Med Chem 95: 388-99 (2015)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50227856
PNG
((3R,4R)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O5/c1-15-12-17(19-4-2-3-5-21(19)25-15)13-32-18-8-6-16(7-9-18)23(28)26-22-10-11-31-14-20(22)24(29)27-30/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 241-6 (2008)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344096
PNG
(2-(3-oxo-1-(3-(trifluoromethyl)phenylsulfonyl)pipe...)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C29H35F3N4O4S/c30-29(31,32)22-7-5-8-23(17-22)41(39,40)36-15-12-33-28(38)26(36)18-27(37)34-25-9-4-6-21-16-20(10-11-24(21)25)19-35-13-2-1-3-14-35/h5,7-8,10-11,16-17,25-26H,1-4,6,9,12-15,18-19H2,(H,33,38)(H,34,37)/t25-,26?/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Protein kinase B (Akt 1)


(Homo sapiens (human))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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0.160 -55.3n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The kinase assay uses His-Akt1 and a biotinylated peptide as substrate. The biotinylated peptides were immobilized on streptavidin-coated FLASH plat...


Bioorg Med Chem Lett 16: 3740-4 (2006)

More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM25391
PNG
(CHEMBL200622 | SB-590885 | SB590885 | [2-(4-{4-[(1...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2C(CCc2c1)N=O)-c1ccncc1
Show InChI InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,24H,6,10,15-16H2,1-2H3,(H,29,30)
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0.160n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of BRAF


Bioorg Med Chem 20: 3746-55 (2012)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344100
PNG
(2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-2-piper...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344087
PNG
(2-(1-(3,4-dichlorophenylsulfonyl)-3-oxopiperazin-2...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H34Cl2N4O4S/c29-23-10-8-21(16-24(23)30)39(37,38)34-14-11-31-28(36)26(34)17-27(35)32-25-6-4-5-20-15-19(7-9-22(20)25)18-33-12-2-1-3-13-33/h7-10,15-16,25-26H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t25-,26?/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370019
PNG
(CHEMBL1203846)
Show SMILES Cc1csc(Cc2cnc[nH]2)c1C
Show InChI InChI=1S/C10H12N2S/c1-7-5-13-10(8(7)2)3-9-4-11-6-12-9/h4-6H,3H2,1-2H3,(H,11,12)
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0.170n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50098334
PNG
(4-[1-(3-Bromo-thiophen-2-yl)-ethyl]-1H-imidazole |...)
Show SMILES CC(c1cnc[nH]1)c1sccc1Br
Show InChI InChI=1S/C9H9BrN2S/c1-6(8-4-11-5-12-8)9-7(10)2-3-13-9/h2-6H,1H3,(H,11,12)
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0.180n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344110
PNG
(2-((R)-3-oxo-1-tosylpiperazin-2-yl)-N-((R)-7-(pipe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H36N4O5S/c1-20-5-8-22(9-6-20)38(35,36)32-15-12-29-28(34)25(32)18-27(33)30-24-11-16-37-26-17-21(7-10-23(24)26)19-31-13-3-2-4-14-31/h5-10,17,24-25H,2-4,11-16,18-19H2,1H3,(H,29,34)(H,30,33)/t24-,25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM85790
PNG
(Salmon MCH)
Show SMILES CSCCC(NC(=O)C(NC(=O)C(N)CC(O)=O)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC1CSSCC(NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(NC(=O)C(CCSC)NC1=O)C(C)C)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)C)C(O)=O
Show InChI InChI=1S/C89H139N27O24S4/c1-43(2)67-82(135)101-40-64(119)102-53(18-12-30-97-87(91)92)74(127)113-68(44(3)4)83(136)109-59(36-47-22-24-49(118)25-23-47)77(130)107-58(20-14-32-99-89(95)96)85(138)116-33-15-21-63(116)81(134)111-62(80(133)108-60(37-48-39-100-52-17-11-10-16-50(48)52)78(131)104-55(26-27-65(120)121)75(128)114-69(45(5)6)86(139)140)42-144-143-41-61(79(132)105-57(29-35-142-9)76(129)112-67)110-72(125)54(19-13-31-98-88(93)94)103-73(126)56(28-34-141-8)106-84(137)70(46(7)117)115-71(124)51(90)38-66(122)123/h10-11,16-17,22-25,39,43-46,51,53-63,67-70,100,117-118H,12-15,18-21,26-38,40-42,90H2,1-9H3,(H,101,135)(H,102,119)(H,103,126)(H,104,131)(H,105,132)(H,106,137)(H,107,130)(H,108,133)(H,109,136)(H,110,125)(H,111,134)(H,112,129)(H,113,127)(H,114,128)(H,115,124)(H,120,121)(H,122,123)(H,139,140)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 98: 7564-9 (2001)

More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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0.200n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration required against Glutamate carboxypeptidase II


Bioorg Med Chem Lett 13: 2097-100 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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0.200n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against glutamate carboxypeptidase II (GCP II) using N-acetyl-L-aspartyl-[3H]-L-glutamate as a substrate


J Med Chem 46: 1989-96 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344092
PNG
(2-(1-(2,4-dichlorophenylsulfonyl)-3-oxopiperazin-2...)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc12
Show InChI InChI=1S/C28H34Cl2N4O4S/c29-21-8-10-26(23(30)16-21)39(37,38)34-14-11-31-28(36)25(34)17-27(35)32-24-6-4-5-20-15-19(7-9-22(20)24)18-33-12-2-1-3-13-33/h7-10,15-16,24-25H,1-6,11-14,17-18H2,(H,31,36)(H,32,35)/t24-,25?/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50344119
PNG
(CHEMBL1777977 | N-((R)-6-((cyclopropylmethylamino)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N[C@@H]1CCCc2cc(CNCC3CC3)ccc12
Show InChI InChI=1S/C28H36N4O4S/c1-19-5-10-23(11-6-19)37(35,36)32-14-13-30-28(34)26(32)16-27(33)31-25-4-2-3-22-15-21(9-12-24(22)25)18-29-17-20-7-8-20/h5-6,9-12,15,20,25-26,29H,2-4,7-8,13-14,16-18H2,1H3,(H,30,34)(H,31,33)/t25-,26-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor


Bioorg Med Chem Lett 21: 3384-9 (2011)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50370044
PNG
(CHEMBL1744289)
Show SMILES Brc1cscc1Cc1cnc[nH]1
Show InChI InChI=1S/C8H7BrN2S/c9-8-4-12-3-6(8)1-7-2-10-5-11-7/h2-5H,1H2,(H,10,11)
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0.230n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat


J Med Chem 44: 863-72 (2001)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1
Show InChI InChI=1S/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50199863
PNG
((S)-1-((S)-2-(allylamino)-3-(4-hydroxy-2,6-dimethy...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](NCC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H46N6O5/c1-4-16-41-34(22-30-24(2)18-28(46)19-25(30)3)39(50)45-17-10-15-35(45)38(49)44-33(21-27-23-42-31-14-9-8-13-29(27)31)37(48)43-32(36(40)47)20-26-11-6-5-7-12-26/h4-9,11-14,18-19,23,32-35,41-42,46H,1,10,15-17,20-22H2,2-3H3,(H2,40,47)(H,43,48)(H,44,49)/t32-,33-,34-,35-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome


Bioorg Med Chem 15: 1237-51 (2007)

More data for this
Ligand-Target Pair
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