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Compile Data Set for Download or QSAR

Found 65993 hits with Last Name = 'li' and Initial = 's'   
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
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
MMDB

UniProtKB/TrEMBL

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


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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PC sid
UniChem
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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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PC sid
UniChem
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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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PC sid
UniChem
Article
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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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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UniChem
Article
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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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PC sid
UniChem
Article
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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
PDB
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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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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UniChem
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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)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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0.000950n/an/an/an/an/an/an/an/a



Pudue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 377-86 (2003)


Article DOI: 10.1124/jpet.102.045674
BindingDB Entry DOI: 10.7270/Q2TX3CX5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM200
PNG
((2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38+,39-,40-/m0/s1
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Article
0.00400 -66.1n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM200
PNG
((2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38+,39-,40-/m0/s1
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0.00400 -66.1n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM194
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O |r|
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
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0.00500 -65.6n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry Merck & Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells


Bioorg Med Chem Lett 16: 2595-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.051
BindingDB Entry DOI: 10.7270/Q2HT2NX8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356281
PNG
(CHEMBL1910953)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C163H269N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221,264-265H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83-,84-,85+,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in the absence of MgCl2


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356281
PNG
(CHEMBL1910953)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C163H269N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110(71-265)204-160(262)126(86(22)219)210-133(235)84(20)185-157(259)125(85(21)218)211-147(249)105(61-119(229)230)198-150(252)109(70-264)203-130(232)81(17)166)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221,264-265H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83-,84-,85+,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM198
PNG
((2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
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0.0110 -63.6n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM198
PNG
((2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1
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0.0110 -63.6n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM199
PNG
((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1
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0.0120 -63.4n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM199
PNG
((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1
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0.0120 -63.4n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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0.0140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362044
PNG
(US9833448, Example 4)
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0.0150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (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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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)


BindingDB Entry DOI: 10.7270/Q23R0TKP
More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362171
PNG
(US9833448, Example 5)
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0.0170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50440788
PNG
(CHEMBL2431249)
Show SMILES CN1C[C@](C)(N(CC(=O)Nc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H32F2N6O3/c1-30(20-11-21(33)13-22(34)12-20)18-39(2)32(7-3-4-8-32)29(43)40(30)17-26(41)37-23-10-19-14-31(15-25(19)36-16-23)24-6-5-9-35-27(24)38-28(31)42/h5-6,9-13,16H,3-4,7-8,14-15,17-18H2,1-2H3,(H,37,41)(H,35,38,42)/t30-,31-/m0/s1
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0.0170n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells


ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50440782
PNG
(CHEMBL2431246)
Show SMILES CN1C[C@](C)(N(CC#Cc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C33H31F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5,8,11,13-16,19H,3-4,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/t31-,32-/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells


ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186527
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(-2.49,.49,;-2.49,-1.05,;-1.15,-1.81,;.18,-1.04,;1.52,-1.8,;.45,-2.91,;1.56,-3.98,;1.59,-5.52,;2.63,-2.87,;2.86,-1.02,;4.18,-1.79,;5.51,-1.03,;5.51,.51,;4.18,1.27,;2.85,.51,;-3.82,-1.82,;-5.15,-1.06,;-6.48,-1.83,;-6.48,-3.37,;-5.15,-4.14,;-3.81,-3.37,;-5.15,-5.68,;-6.7,-5.67,;-3.62,-5.68,;-5.14,-7.22,;-7.82,-1.06,;-7.05,.28,;-8.59,-2.39,;-9.15,-.29,)|
Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,18?,19?/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350089
PNG
(((S)-2-(6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-in...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
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0.0200n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10208040 (2019)


BindingDB Entry DOI: 10.7270/Q20867FC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333120
PNG
((S)-(3-(dimethylamino)azetidin-1-yl)(2-(6-(2-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC(C1)N(C)C |r|
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0.0200n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10196393 (2019)


BindingDB Entry DOI: 10.7270/Q2ST7RZB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350090
PNG
(((S)-3-(dimethylamino)pyrrolidin-1-yl)((S)-5-ethyl...)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2C[C@H](N(Cc2[nH]1)C(C)C)C(=O)N1CC[C@@H](C1)N(C)C |r|
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0.0200n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10208040 (2019)


BindingDB Entry DOI: 10.7270/Q20867FC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells


ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50440784
PNG
(CHEMBL2431253)
Show SMILES CN1C[C@](C)(N(C\C=C\c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C33H33F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5-8,11,13-16,19H,3-4,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/b7-6+/t31-,32-/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells


ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50440791
PNG
(CHEMBL2431256)
Show SMILES CN1C[C@H](N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C1(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H29F2N5O3/c1-29(2)28(40)37(24(15-36(29)3)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39/h4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39)/t24-,30+/m0/s1
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0.0220n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells


ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50315401
PNG
((R)-1-((2'-oxo-1',2',6,8-tetrahydrospiro[cyclopent...)
Show SMILES O=C1Nc2ncccc2[C@]11Cc2cc3ccc(Cn4c5cccc6NC(=O)Cn(c56)c4=O)nc3cc2C1 |r|
Show InChI InChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1
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0.0230n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1


Bioorg Med Chem Lett 20: 2572-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.086
BindingDB Entry DOI: 10.7270/Q2765FFZ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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0.0240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay


Bioorg Med Chem Lett 21: 6705-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.056
BindingDB Entry DOI: 10.7270/Q2ZK5H25
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50384817
PNG
(CHEMBL2037514)
Show SMILES CCC(CC)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1 |r|
Show InChI InChI=1S/C30H38N4O4/c1-4-20(5-2)26-28(35)32-25(24-16-21-8-6-7-9-22(21)17-24)29(36)34(26)27(23-11-10-19(3)31-18-23)30(37)33-12-14-38-15-13-33/h6-11,18,20,24-27H,4-5,12-17H2,1-3H3,(H,32,35)/t25-,26-,27-/m1/s1
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0.0251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor


J Med Chem 55: 783-96 (2012)


Article DOI: 10.1021/jm201287w
BindingDB Entry DOI: 10.7270/Q2MS3TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
Show InChI InChI=1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/s2
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0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50179280
PNG
(1-(4-(6-methoxynaphthalen-1-yl)butyl)-4-methylpipe...)
Show SMILES COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
Show InChI InChI=1S/C21H29NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h5,7-10,16-17H,3-4,6,11-15H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


J Med Chem 48: 8237-44 (2005)


Article DOI: 10.1021/jm050654o
BindingDB Entry DOI: 10.7270/Q2MP542J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM350094
PNG
(US10208040, Example 1-2)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2CC(NCc2[nH]1)C(=O)N1CCN(CC1)C(C)C
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0.0300n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10208040 (2019)


BindingDB Entry DOI: 10.7270/Q20867FC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM333122
PNG
((S)-(3-(dimethylamino)-3-methylazetidin-1-yl)(2-(6...)
Show SMILES CCCN1Cc2[nH]c(nc2C[C@H]1C(=O)N1CC(C)(C1)N(C)C)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC |r|
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0.0300n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10196393 (2019)


BindingDB Entry DOI: 10.7270/Q2ST7RZB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50388901
PNG
(CHEMBL2063237)
Show SMILES CC(C)C(=O)N[C@@H]1CCCOc2c1nn(c2-c1ccc(Cl)cc1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)23(29)26-18-7-5-13-30-22-20(18)27-28(19-8-4-3-6-17(19)25)21(22)15-9-11-16(24)12-10-15/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,26,29)/t18-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 1...


ACS Med Chem Lett 3: 397-401 (2012)


Article DOI: 10.1021/ml3000325
BindingDB Entry DOI: 10.7270/Q22N53BD
More data for this
Ligand-Target Pair
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