Found 1906 hits with Last Name = 'yuan' and Initial = 'x' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50457437
(CHEBI:71223 | Folotyn | PDX | Pralatrexate)Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)C(CC#C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O |r| Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 | PDB
MMDB
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Reactome pathway
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MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair | |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50507816
(Bms-986165 | Deucravacitinib)Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29) | PDB
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| Article
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| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFN-alpha stimulated TYK2 phosphorylation by caspase3/7 reagent-based Western blot ... |
Eur J Med Chem 163: 413-427 (2019)
Article DOI: 10.1016/j.ejmech.2018.11.072
BindingDB Entry DOI: 10.7270/Q2736V7K |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50607169
(CHEMBL5220371)Show SMILES Fc1ccc2[nH]cc(CCCNCC3CCN(CC3)C(=O)c3ccc(F)c(Cl)c3)c2c1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129006
BindingDB Entry DOI: 10.7270/Q2ZC8701 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50443101
(Cariprazine | RGH-188)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1 |r,wU:6.5,wD:9.9,(-.77,5.69,;.57,4.92,;1.9,5.69,;.57,3.38,;-.77,2.61,;1.9,2.61,;1.9,1.07,;3.23,.3,;3.23,-1.24,;1.9,-2.01,;1.9,-3.55,;3.23,-4.32,;3.23,-5.86,;4.57,-6.63,;4.57,-8.17,;3.23,-8.94,;1.9,-8.17,;1.9,-6.63,;3.23,-10.48,;4.57,-11.25,;4.57,-12.79,;3.23,-13.56,;1.9,-12.79,;.57,-13.56,;1.9,-11.25,;.57,-10.48,;.57,-1.24,;.57,.3,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- | PDB
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PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50607170
(CHEMBL5220872)Show SMILES Fc1ccc2[nH]cc(CCCNCC3CCN(CC3)C(=O)c3ccc(Cl)c(Cl)c3)c2c1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129006
BindingDB Entry DOI: 10.7270/Q2ZC8701 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50529312
(CHEMBL4444213)Show SMILES Fc1ccc(OCCN2CCC(CC2)c2c[nH]c3ccc(F)cc23)c(c1)-c1ccccc1 Show InChI InChI=1S/C27H26F2N2O/c28-21-6-8-26-24(17-21)25(18-30-26)20-10-12-31(13-11-20)14-15-32-27-9-7-22(29)16-23(27)19-4-2-1-3-5-19/h1-9,16-18,20,30H,10-15H2 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129006
BindingDB Entry DOI: 10.7270/Q2ZC8701 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50443101
(Cariprazine | RGH-188)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1 |r,wU:6.5,wD:9.9,(-.77,5.69,;.57,4.92,;1.9,5.69,;.57,3.38,;-.77,2.61,;1.9,2.61,;1.9,1.07,;3.23,.3,;3.23,-1.24,;1.9,-2.01,;1.9,-3.55,;3.23,-4.32,;3.23,-5.86,;4.57,-6.63,;4.57,-8.17,;3.23,-8.94,;1.9,-8.17,;1.9,-6.63,;3.23,-10.48,;4.57,-11.25,;4.57,-12.79,;3.23,-13.56,;1.9,-12.79,;.57,-13.56,;1.9,-11.25,;.57,-10.48,;.57,-1.24,;.57,.3,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- | PDB
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| DrugBank
Article
PubMed
| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549018
(CHEMBL4799863)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N(C)C)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(18.24,-31.84,;17.89,-33.34,;16.38,-33.68,;15.71,-35.08,;14.17,-35.08,;13.4,-36.42,;11.86,-36.42,;11.09,-35.08,;9.55,-35.08,;8.78,-36.42,;9.55,-37.75,;11.09,-37.75,;7.24,-36.42,;6.47,-37.75,;7.24,-39.08,;4.93,-37.75,;4.16,-36.42,;4.16,-39.08,;16.38,-36.48,;17.89,-36.82,;19.1,-35.85,;20.44,-36.62,;21.78,-35.85,;21.77,-34.3,;23.1,-33.52,;20.44,-33.54,;19.11,-34.31,)| | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50001885
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 | PDB
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| DrugBank
Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to adrenergic alpha1 receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM50549038
(CHEBI:71257 | CHEMBL504548)Show SMILES [H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21 |r| | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to H1 histamine receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50517806
(CHEMBL4541720)Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N Show InChI InChI=1S/C23H28N4O4S/c1-16(2)14-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)32(5,30)31/h6-13,16,21H,14H2,1-5H3,(H,25,28) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant His-tagged human cathepsin K expressed in Escherichia coli |
Bioorg Med Chem 27: 1034-1042 (2019)
Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549021
(CHEMBL4797996)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N2CCCC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(48.42,-47.98,;48.08,-49.48,;46.56,-49.83,;45.89,-51.23,;44.36,-51.23,;43.58,-52.56,;42.04,-52.56,;41.28,-51.23,;39.74,-51.23,;38.97,-52.56,;39.74,-53.9,;41.27,-53.9,;37.43,-52.56,;36.66,-53.9,;37.42,-55.23,;35.12,-53.9,;34.2,-52.65,;32.74,-53.13,;32.74,-54.67,;34.2,-55.15,;46.56,-52.63,;48.07,-52.97,;49.29,-52,;50.62,-52.77,;51.96,-52,;51.95,-50.44,;53.28,-49.67,;50.62,-49.68,;49.29,-50.45,)| | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50549038
(CHEBI:71257 | CHEMBL504548)Show SMILES [H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21 |r| | PDB
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PC cid
PC sid
UniChem
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to adrenergic alpha1 receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549019
(CHEMBL4753808)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)N2C(=O)CC3(CCCC3)CC2=O)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(78.22,-16.9,;77.88,-18.4,;76.36,-18.74,;75.69,-20.14,;74.15,-20.14,;73.38,-21.48,;71.84,-21.48,;71.07,-20.14,;69.53,-20.14,;68.76,-21.48,;69.53,-22.81,;71.07,-22.81,;67.22,-21.48,;66.46,-22.81,;67.23,-24.15,;64.91,-22.81,;64.15,-21.47,;63.25,-20.22,;61.79,-20.69,;61.78,-22.23,;63.24,-22.71,;64.92,-20.14,;66.46,-20.14,;67.23,-18.81,;76.36,-21.54,;77.87,-21.88,;79.09,-20.91,;80.42,-21.68,;81.76,-20.91,;81.75,-19.36,;83.08,-18.58,;80.42,-18.6,;79.09,-19.37,)| | PDB
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| PC cid
PC sid
UniChem
| Article
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB
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| PDB
Article
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50472100
(CHEMBL147922)Show SMILES Fc1ccc(cc1Cl)C(=O)N1CCC(CNCc2cccc(n2)-n2cccn2)CC1 Show InChI InChI=1S/C22H23ClFN5O/c23-19-13-17(5-6-20(19)24)22(30)28-11-7-16(8-12-28)14-25-15-18-3-1-4-21(27-18)29-10-2-9-26-29/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2 | PDB
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| PC cid
PC sid
UniChem
| Article
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129006
BindingDB Entry DOI: 10.7270/Q2ZC8701 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549032
(CHEMBL4759975)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccccc2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(80.06,-46.54,;79.71,-48.04,;78.2,-48.38,;77.53,-49.79,;75.99,-49.79,;75.22,-51.12,;73.68,-51.12,;72.91,-49.78,;71.37,-49.78,;70.6,-51.12,;71.37,-52.45,;72.91,-52.45,;69.06,-51.12,;68.29,-52.45,;69.06,-53.79,;66.75,-52.45,;65.98,-53.79,;64.44,-53.78,;63.67,-55.11,;64.44,-56.45,;65.99,-56.44,;66.75,-55.11,;78.2,-51.18,;79.71,-51.52,;80.92,-50.55,;82.26,-51.32,;83.59,-50.55,;83.59,-49,;84.92,-48.23,;82.25,-48.24,;80.93,-49.01,)| | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549033
(CHEMBL4741702)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N2CCOCC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(18.81,-48,;18.47,-49.5,;16.96,-49.85,;16.29,-51.25,;14.75,-51.25,;13.98,-52.58,;12.44,-52.58,;11.67,-51.25,;10.13,-51.25,;9.36,-52.58,;10.13,-53.91,;11.67,-53.91,;7.82,-52.58,;7.05,-53.91,;7.82,-55.25,;5.51,-53.91,;4.74,-55.25,;3.2,-55.25,;2.43,-53.91,;3.2,-52.58,;4.74,-52.58,;16.95,-52.64,;18.47,-52.98,;19.68,-52.01,;21.01,-52.78,;22.35,-52.01,;22.35,-50.46,;23.68,-49.69,;21.01,-49.7,;19.69,-50.47,)| | PDB
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Tyrosine-protein phosphatase non-receptor type 1
(Homo sapiens (Human)) | BDBM50131550
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r| Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate by spec... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50443101
(Cariprazine | RGH-188)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1 |r,wU:6.5,wD:9.9,(-.77,5.69,;.57,4.92,;1.9,5.69,;.57,3.38,;-.77,2.61,;1.9,2.61,;1.9,1.07,;3.23,.3,;3.23,-1.24,;1.9,-2.01,;1.9,-3.55,;3.23,-4.32,;3.23,-5.86,;4.57,-6.63,;4.57,-8.17,;3.23,-8.94,;1.9,-8.17,;1.9,-6.63,;3.23,-10.48,;4.57,-11.25,;4.57,-12.79,;3.23,-13.56,;1.9,-12.79,;.57,-13.56,;1.9,-11.25,;.57,-10.48,;.57,-1.24,;.57,.3,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549032
(CHEMBL4759975)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccccc2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(80.06,-46.54,;79.71,-48.04,;78.2,-48.38,;77.53,-49.79,;75.99,-49.79,;75.22,-51.12,;73.68,-51.12,;72.91,-49.78,;71.37,-49.78,;70.6,-51.12,;71.37,-52.45,;72.91,-52.45,;69.06,-51.12,;68.29,-52.45,;69.06,-53.79,;66.75,-52.45,;65.98,-53.79,;64.44,-53.78,;63.67,-55.11,;64.44,-56.45,;65.99,-56.44,;66.75,-55.11,;78.2,-51.18,;79.71,-51.52,;80.92,-50.55,;82.26,-51.32,;83.59,-50.55,;83.59,-49,;84.92,-48.23,;82.25,-48.24,;80.93,-49.01,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549033
(CHEMBL4741702)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N2CCOCC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(18.81,-48,;18.47,-49.5,;16.96,-49.85,;16.29,-51.25,;14.75,-51.25,;13.98,-52.58,;12.44,-52.58,;11.67,-51.25,;10.13,-51.25,;9.36,-52.58,;10.13,-53.91,;11.67,-53.91,;7.82,-52.58,;7.05,-53.91,;7.82,-55.25,;5.51,-53.91,;4.74,-55.25,;3.2,-55.25,;2.43,-53.91,;3.2,-52.58,;4.74,-52.58,;16.95,-52.64,;18.47,-52.98,;19.68,-52.01,;21.01,-52.78,;22.35,-52.01,;22.35,-50.46,;23.68,-49.69,;21.01,-49.7,;19.69,-50.47,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
La-related protein 7
(Homo sapiens) | BDBM5655
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r| Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant P-TEFb expressed in baculovirus expression system after 10 mins by SDS-PAGE analysis |
Bioorg Med Chem 27: 677-685 (2019)
Article DOI: 10.1016/j.bmc.2019.01.027
BindingDB Entry DOI: 10.7270/Q2CF9TG4 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549025
(CHEMBL4784751)Show SMILES [H][C@]12CC[C@]([H])(C1)[C@@]1([H])C(=O)N([C@H]3CC[C@H](CCN4CCc5ccc(Cl)cc5[C@@H](C)C4)CC3)C(=O)[C@@]21[H] |r,wU:12.12,1.0,4.4,7.8,35.41,wD:15.16,28.30,(63.69,-3.63,;63.7,-5.18,;62.36,-5.95,;62.35,-7.49,;63.69,-8.27,;63.68,-9.82,;62.92,-6.78,;65.02,-7.51,;65.01,-9.05,;66.48,-7.99,;66.96,-9.45,;67.39,-6.74,;68.93,-6.74,;69.69,-5.4,;71.23,-5.41,;72.01,-6.74,;73.54,-6.74,;74.31,-5.41,;75.85,-5.41,;76.52,-6.8,;78.03,-7.14,;79.24,-6.18,;80.57,-6.94,;81.91,-6.17,;81.9,-4.63,;83.23,-3.85,;80.57,-3.86,;79.25,-4.63,;78.03,-3.66,;78.37,-2.16,;76.52,-4.01,;71.23,-8.08,;69.69,-8.08,;66.48,-5.49,;66.97,-4.03,;65.03,-5.96,;65.02,-4.41,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50549019
(CHEMBL4753808)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)N2C(=O)CC3(CCCC3)CC2=O)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(78.22,-16.9,;77.88,-18.4,;76.36,-18.74,;75.69,-20.14,;74.15,-20.14,;73.38,-21.48,;71.84,-21.48,;71.07,-20.14,;69.53,-20.14,;68.76,-21.48,;69.53,-22.81,;71.07,-22.81,;67.22,-21.48,;66.46,-22.81,;67.23,-24.15,;64.91,-22.81,;64.15,-21.47,;63.25,-20.22,;61.79,-20.69,;61.78,-22.23,;63.24,-22.71,;64.92,-20.14,;66.46,-20.14,;67.23,-18.81,;76.36,-21.54,;77.87,-21.88,;79.09,-20.91,;80.42,-21.68,;81.76,-20.91,;81.75,-19.36,;83.08,-18.58,;80.42,-18.6,;79.09,-19.37,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50549021
(CHEMBL4797996)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N2CCCC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(48.42,-47.98,;48.08,-49.48,;46.56,-49.83,;45.89,-51.23,;44.36,-51.23,;43.58,-52.56,;42.04,-52.56,;41.28,-51.23,;39.74,-51.23,;38.97,-52.56,;39.74,-53.9,;41.27,-53.9,;37.43,-52.56,;36.66,-53.9,;37.42,-55.23,;35.12,-53.9,;34.2,-52.65,;32.74,-53.13,;32.74,-54.67,;34.2,-55.15,;46.56,-52.63,;48.07,-52.97,;49.29,-52,;50.62,-52.77,;51.96,-52,;51.95,-50.44,;53.28,-49.67,;50.62,-49.68,;49.29,-50.45,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549037
(CHEMBL4752414)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)N2C(=O)c3ccccc3C2=O)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(48.59,-2.09,;48.24,-3.59,;46.73,-3.93,;46.06,-5.34,;44.52,-5.34,;43.75,-6.67,;42.21,-6.67,;41.44,-5.34,;39.9,-5.34,;39.13,-6.67,;39.9,-8,;41.44,-8,;37.59,-6.67,;36.69,-7.91,;37.17,-9.38,;35.22,-7.44,;33.9,-8.2,;32.57,-7.44,;32.57,-5.9,;33.9,-5.13,;35.23,-5.9,;36.69,-5.42,;37.17,-3.96,;46.73,-6.73,;48.24,-7.07,;49.45,-6.1,;50.79,-6.87,;52.13,-6.1,;52.12,-4.55,;53.45,-3.78,;50.78,-3.79,;49.46,-4.56,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549018
(CHEMBL4799863)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N(C)C)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(18.24,-31.84,;17.89,-33.34,;16.38,-33.68,;15.71,-35.08,;14.17,-35.08,;13.4,-36.42,;11.86,-36.42,;11.09,-35.08,;9.55,-35.08,;8.78,-36.42,;9.55,-37.75,;11.09,-37.75,;7.24,-36.42,;6.47,-37.75,;7.24,-39.08,;4.93,-37.75,;4.16,-36.42,;4.16,-39.08,;16.38,-36.48,;17.89,-36.82,;19.1,-35.85,;20.44,-36.62,;21.78,-35.85,;21.77,-34.3,;23.1,-33.52,;20.44,-33.54,;19.11,-34.31,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549021
(CHEMBL4797996)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N2CCCC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(48.42,-47.98,;48.08,-49.48,;46.56,-49.83,;45.89,-51.23,;44.36,-51.23,;43.58,-52.56,;42.04,-52.56,;41.28,-51.23,;39.74,-51.23,;38.97,-52.56,;39.74,-53.9,;41.27,-53.9,;37.43,-52.56,;36.66,-53.9,;37.42,-55.23,;35.12,-53.9,;34.2,-52.65,;32.74,-53.13,;32.74,-54.67,;34.2,-55.15,;46.56,-52.63,;48.07,-52.97,;49.29,-52,;50.62,-52.77,;51.96,-52,;51.95,-50.44,;53.28,-49.67,;50.62,-49.68,;49.29,-50.45,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50549026
(CHEMBL4762024)Show SMILES [H][C@@]12CCCC[C@]1([H])C(=O)N([C@H]1CC[C@H](CCN3CCc4ccc(Cl)cc4[C@@H](C)C3)CC1)C2=O |r,wU:11.11,wD:14.15,27.29,1.0,6.7,(5.01,-4.77,;5.03,-6.31,;3.69,-5.55,;2.35,-6.32,;2.36,-7.87,;3.7,-8.64,;5.03,-7.86,;5.02,-9.4,;6.5,-8.34,;6.97,-9.8,;7.4,-7.1,;8.94,-7.1,;9.71,-5.77,;11.25,-5.77,;12.02,-7.1,;13.56,-7.1,;14.33,-5.77,;15.87,-5.77,;16.53,-7.16,;18.04,-7.5,;19.26,-6.53,;20.59,-7.3,;21.93,-6.53,;21.92,-4.98,;23.25,-4.21,;20.59,-4.22,;19.26,-4.99,;18.05,-4.02,;18.39,-2.52,;16.53,-4.37,;11.25,-8.43,;9.71,-8.43,;6.5,-5.85,;6.98,-4.38,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549023
(CHEMBL4788140)Show SMILES [H][C@]12C[C@]([H])(C=C1)[C@]1([H])C(=O)N([C@H]3CC[C@H](CCN4CCc5ccc(Cl)cc5[C@@H](C)C4)CC3)C(=O)[C@]21[H] |r,wU:12.12,3.3,1.0,35.41,7.8,wD:15.16,28.30,c:5,(34.02,-24.69,;34.03,-23.15,;33.26,-21.65,;34.04,-20.05,;34.03,-18.51,;32.7,-20.82,;32.69,-22.37,;35.37,-20.83,;35.36,-19.29,;36.83,-20.36,;37.31,-18.9,;37.73,-21.61,;39.27,-21.61,;40.03,-20.28,;41.57,-20.28,;42.35,-21.61,;43.88,-21.61,;44.65,-20.28,;46.19,-20.28,;46.86,-21.67,;48.37,-22.01,;49.58,-21.05,;50.91,-21.81,;52.25,-21.05,;52.24,-19.5,;53.57,-18.72,;50.91,-18.73,;49.59,-19.51,;48.37,-18.53,;48.71,-17.03,;46.86,-18.88,;41.57,-22.95,;40.03,-22.95,;36.83,-22.86,;37.3,-24.32,;35.36,-22.38,;35.35,-23.93,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50095890
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13| Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to adrenergic alpha1 receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM35254
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 | PDB
Reactome pathway
KEGG
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| DrugBank
Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to H1 histamine receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50517805
(CHEMBL4454648)Show SMILES CC(C)CC(NC(=O)c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N Show InChI InChI=1S/C23H28N4O4S/c1-16(2)13-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-7-18(14-19)17-9-11-20(12-10-17)32(5,30)31/h6-12,14,16,21H,13H2,1-5H3,(H,25,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of recombinant His-tagged human cathepsin K expressed in Escherichia coli |
Bioorg Med Chem 27: 1034-1042 (2019)
Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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MCE
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| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549022
(CHEMBL4750939)Show SMILES CCN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1 |r,wU:7.6,wD:10.10,23.24,(32.92,-39.33,;34.46,-39.33,;35.23,-38,;34.46,-36.67,;36.77,-38,;37.54,-39.33,;37.54,-36.67,;39.08,-36.67,;39.85,-35.33,;41.39,-35.33,;42.16,-36.67,;43.7,-36.67,;44.47,-35.33,;46.01,-35.33,;46.67,-36.73,;48.18,-37.07,;49.4,-36.1,;50.73,-36.87,;52.07,-36.1,;52.07,-34.55,;53.4,-33.77,;50.73,-33.79,;49.4,-34.56,;48.19,-33.59,;48.53,-32.09,;46.68,-33.93,;41.39,-38,;39.85,-38,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549036
(CHEMBL4761274)Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1 |r,wU:6.5,wD:9.9,22.23,(33.19,-39.68,;34.73,-39.68,;35.5,-38.34,;37.04,-38.34,;37.81,-39.68,;37.81,-37.01,;39.35,-37.01,;40.12,-35.68,;41.66,-35.68,;42.43,-37.01,;43.97,-37.01,;44.74,-35.68,;46.28,-35.68,;46.95,-37.07,;48.46,-37.41,;49.67,-36.44,;51.01,-37.21,;52.34,-36.44,;52.34,-34.89,;53.67,-34.12,;51,-34.13,;49.68,-34.9,;48.46,-33.93,;48.8,-32.43,;46.95,-34.28,;41.66,-38.34,;40.12,-38.34,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549029
(CHEMBL4756826)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2CC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(76.35,-32.33,;76,-33.84,;74.49,-34.18,;73.82,-35.58,;72.28,-35.58,;71.51,-36.92,;69.97,-36.92,;69.2,-35.58,;67.66,-35.58,;66.89,-36.92,;67.66,-38.25,;69.2,-38.25,;65.35,-36.92,;64.58,-38.25,;65.35,-39.58,;63.04,-38.25,;61.7,-37.49,;61.7,-39.03,;74.49,-36.98,;76,-37.32,;77.21,-36.35,;78.55,-37.12,;79.88,-36.35,;79.88,-34.8,;81.21,-34.02,;78.54,-34.03,;77.22,-34.81,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549026
(CHEMBL4762024)Show SMILES [H][C@@]12CCCC[C@]1([H])C(=O)N([C@H]1CC[C@H](CCN3CCc4ccc(Cl)cc4[C@@H](C)C3)CC1)C2=O |r,wU:11.11,wD:14.15,27.29,1.0,6.7,(5.01,-4.77,;5.03,-6.31,;3.69,-5.55,;2.35,-6.32,;2.36,-7.87,;3.7,-8.64,;5.03,-7.86,;5.02,-9.4,;6.5,-8.34,;6.97,-9.8,;7.4,-7.1,;8.94,-7.1,;9.71,-5.77,;11.25,-5.77,;12.02,-7.1,;13.56,-7.1,;14.33,-5.77,;15.87,-5.77,;16.53,-7.16,;18.04,-7.5,;19.26,-6.53,;20.59,-7.3,;21.93,-6.53,;21.92,-4.98,;23.25,-4.21,;20.59,-4.22,;19.26,-4.99,;18.05,-4.02,;18.39,-2.52,;16.53,-4.37,;11.25,-8.43,;9.71,-8.43,;6.5,-5.85,;6.98,-4.38,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 9.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549027
(CHEMBL4741673)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)[C@@H]2CCCN2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,15.15,1.0,(77.28,-47.9,;76.94,-49.41,;75.43,-49.75,;74.76,-51.15,;73.22,-51.15,;72.45,-52.49,;70.91,-52.49,;70.14,-51.15,;68.6,-51.15,;67.83,-52.49,;68.6,-53.82,;70.14,-53.82,;66.29,-52.49,;65.52,-53.82,;66.29,-55.15,;63.98,-53.82,;63.07,-55.07,;61.6,-54.59,;61.6,-53.05,;63.07,-52.58,;75.43,-52.55,;76.94,-52.89,;78.15,-51.92,;79.49,-52.69,;80.82,-51.92,;80.82,-50.37,;82.15,-49.59,;79.48,-49.6,;78.16,-50.38,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 9.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549029
(CHEMBL4756826)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2CC2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(76.35,-32.33,;76,-33.84,;74.49,-34.18,;73.82,-35.58,;72.28,-35.58,;71.51,-36.92,;69.97,-36.92,;69.2,-35.58,;67.66,-35.58,;66.89,-36.92,;67.66,-38.25,;69.2,-38.25,;65.35,-36.92,;64.58,-38.25,;65.35,-39.58,;63.04,-38.25,;61.7,-37.49,;61.7,-39.03,;74.49,-36.98,;76,-37.32,;77.21,-36.35,;78.55,-37.12,;79.88,-36.35,;79.88,-34.8,;81.21,-34.02,;78.54,-34.03,;77.22,-34.81,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 9.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50048803
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to adrenergic alpha1 receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM50095890
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13| Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to H1 histamine receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549019
(CHEMBL4753808)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)N2C(=O)CC3(CCCC3)CC2=O)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(78.22,-16.9,;77.88,-18.4,;76.36,-18.74,;75.69,-20.14,;74.15,-20.14,;73.38,-21.48,;71.84,-21.48,;71.07,-20.14,;69.53,-20.14,;68.76,-21.48,;69.53,-22.81,;71.07,-22.81,;67.22,-21.48,;66.46,-22.81,;67.23,-24.15,;64.91,-22.81,;64.15,-21.47,;63.25,-20.22,;61.79,-20.69,;61.78,-22.23,;63.24,-22.71,;64.92,-20.14,;66.46,-20.14,;67.23,-18.81,;76.36,-21.54,;77.87,-21.88,;79.09,-20.91,;80.42,-21.68,;81.76,-20.91,;81.75,-19.36,;83.08,-18.58,;80.42,-18.6,;79.09,-19.37,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50464867
(CHEMBL4289783)Show SMILES Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(c1)-c1ccccc1 Show InChI InChI=1S/C27H27F2N3/c28-22-8-10-26-24(17-22)21(19-30-26)7-4-12-31-13-15-32(16-14-31)27-11-9-23(29)18-25(27)20-5-2-1-3-6-20/h1-3,5-6,8-11,17-19,30H,4,7,12-16H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.129006
BindingDB Entry DOI: 10.7270/Q2ZC8701 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50549026
(CHEMBL4762024)Show SMILES [H][C@@]12CCCC[C@]1([H])C(=O)N([C@H]1CC[C@H](CCN3CCc4ccc(Cl)cc4[C@@H](C)C3)CC1)C2=O |r,wU:11.11,wD:14.15,27.29,1.0,6.7,(5.01,-4.77,;5.03,-6.31,;3.69,-5.55,;2.35,-6.32,;2.36,-7.87,;3.7,-8.64,;5.03,-7.86,;5.02,-9.4,;6.5,-8.34,;6.97,-9.8,;7.4,-7.1,;8.94,-7.1,;9.71,-5.77,;11.25,-5.77,;12.02,-7.1,;13.56,-7.1,;14.33,-5.77,;15.87,-5.77,;16.53,-7.16,;18.04,-7.5,;19.26,-6.53,;20.59,-7.3,;21.93,-6.53,;21.92,-4.98,;23.25,-4.21,;20.59,-4.22,;19.26,-4.99,;18.05,-4.02,;18.39,-2.52,;16.53,-4.37,;11.25,-8.43,;9.71,-8.43,;6.5,-5.85,;6.98,-4.38,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50549018
(CHEMBL4799863)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N(C)C)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(18.24,-31.84,;17.89,-33.34,;16.38,-33.68,;15.71,-35.08,;14.17,-35.08,;13.4,-36.42,;11.86,-36.42,;11.09,-35.08,;9.55,-35.08,;8.78,-36.42,;9.55,-37.75,;11.09,-37.75,;7.24,-36.42,;6.47,-37.75,;7.24,-39.08,;4.93,-37.75,;4.16,-36.42,;4.16,-39.08,;16.38,-36.48,;17.89,-36.82,;19.1,-35.85,;20.44,-36.62,;21.78,-35.85,;21.77,-34.3,;23.1,-33.52,;20.44,-33.54,;19.11,-34.31,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549034
(CHEMBL4743651)Show SMILES CCN(CC)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1 |r,wU:8.7,wD:11.11,24.25,(63.55,-38.58,;65.09,-38.58,;65.86,-37.25,;65.09,-35.91,;63.55,-35.91,;67.4,-37.25,;68.17,-38.58,;68.17,-35.91,;69.71,-35.91,;70.48,-34.58,;72.02,-34.58,;72.79,-35.91,;74.33,-35.91,;75.1,-34.58,;76.64,-34.58,;77.31,-35.98,;78.82,-36.32,;80.04,-35.35,;81.37,-36.12,;82.71,-35.35,;82.7,-33.79,;84.03,-33.02,;81.37,-33.03,;80.04,-33.8,;78.83,-32.83,;79.17,-31.33,;77.31,-33.18,;72.02,-37.25,;70.48,-37.25,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50549019
(CHEMBL4753808)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)N2C(=O)CC3(CCCC3)CC2=O)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(78.22,-16.9,;77.88,-18.4,;76.36,-18.74,;75.69,-20.14,;74.15,-20.14,;73.38,-21.48,;71.84,-21.48,;71.07,-20.14,;69.53,-20.14,;68.76,-21.48,;69.53,-22.81,;71.07,-22.81,;67.22,-21.48,;66.46,-22.81,;67.23,-24.15,;64.91,-22.81,;64.15,-21.47,;63.25,-20.22,;61.79,-20.69,;61.78,-22.23,;63.24,-22.71,;64.92,-20.14,;66.46,-20.14,;67.23,-18.81,;76.36,-21.54,;77.87,-21.88,;79.09,-20.91,;80.42,-21.68,;81.76,-20.91,;81.75,-19.36,;83.08,-18.58,;80.42,-18.6,;79.09,-19.37,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in human HEK293 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50549031
(CHEMBL4755563)Show SMILES C[C@H]1CN(CC[C@H]2CC[C@@H](CC2)NC(=O)N(C)c2ccccc2)CCc2ccc(Cl)cc12 |r,wU:9.12,wD:6.5,1.0,(18.74,-2.02,;18.39,-3.52,;16.88,-3.86,;16.21,-5.27,;14.67,-5.27,;13.9,-6.6,;12.36,-6.6,;11.59,-5.27,;10.05,-5.26,;9.28,-6.6,;10.05,-7.93,;11.59,-7.93,;7.74,-6.6,;6.97,-7.93,;7.74,-9.27,;5.43,-7.93,;4.66,-6.6,;4.66,-9.27,;3.12,-9.26,;2.35,-10.59,;3.12,-11.93,;4.67,-11.92,;5.43,-10.59,;16.88,-6.66,;18.39,-7,;19.6,-6.03,;20.94,-6.8,;22.27,-6.03,;22.27,-4.48,;23.6,-3.71,;20.93,-3.72,;19.61,-4.49,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127681
BindingDB Entry DOI: 10.7270/Q2BZ69PB |
More data for this
Ligand-Target Pair | |
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