Found 6489 hits with Last Name = 'wu' and Initial = 'k' 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 |
|---|
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095611
(CHEMBL356750 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | PDB
KEGG
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DrugBank
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GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095611
(CHEMBL356750 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50369770
(CHEMBL1788140)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | PDB
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| CHEMBL
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PC sid
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| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50591761
(CHEMBL5189562)Show SMILES C[C@H]1CCC[C@@H](C)N1CCCCCn1c2ccccc2nc(-c2cc(ccc2O)C(N)=N)c1=O |r| | PDB
MMDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.800 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50038046
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)Show SMILES Brc1cc2CC[C@@H](CC(=O)Nc3ccccc3)n3c2c(c1)[nH]c(=O)c3=O Show InChI InChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)/t14-/m0/s1 | PDB
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| 0.960 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50313984
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3| Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28) | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50591723
(CHEMBL5185347)Show SMILES CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(C1CC(O)=O)c23 |r| | PDB
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| 1.40 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095629
(CHEMBL147983 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CCN[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-2-20-17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17,20H,2,10H2,1H3/t14-,17+/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50272772
(10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionyla...)Show SMILES C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 |r| Show InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1 | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kuang Tien General Hospital
Curated by ChEMBL
| Assay Description
Binding affinity to human SSTR2A |
Bioorg Med Chem Lett 18: 4593-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.027
BindingDB Entry DOI: 10.7270/Q2SQ9063 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50038055
(((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-py...)Show SMILES OC(=O)C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 Show InChI InChI=1S/C13H11BrN2O4/c14-7-3-6-1-2-8(5-10(17)18)16-11(6)9(4-7)15-12(19)13(16)20/h3-4,8H,1-2,5H2,(H,15,19)(H,17,18)/t8-/m0/s1 | PDB
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| 2.30 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095619
(CHEMBL147950 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17-/m0/s1 | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50038047
(2-(9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyri...)Show SMILES Brc1cc2CCC(CC(=O)Nc3ccccc3)n3c2c(c1)[nH]c(=O)c3=O Show InChI InChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25) | PDB
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| 2.60 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Homo sapiens (Human)) | BDBM50091831
((R)-8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazin...)Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m1/s1 | PDB
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| 3 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50313977
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3| Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50591722
(CHEMBL5208012)Show SMILES C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(C1CC(=O)Nc1ccccc1)c23 |r| | PDB
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| 3 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50284815
(2-((S)-9-Chloro-6-methyl-2,3-dioxo-2,3,6,7-tetrahy...)Show SMILES C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(C1CC(=O)Nc1ccccc1)c23 Show InChI InChI=1S/C20H18ClN3O3/c1-11-7-12-8-13(21)9-15-18(12)24(20(27)19(26)23-15)16(11)10-17(25)22-14-5-3-2-4-6-14/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,16?/m0/s1 | PDB
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| 3.10 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50591721
(CHEMBL5208606)Show SMILES C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(C1CC(O)=O)c23 |r| | PDB
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| 3.30 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 12
(Homo sapiens (Human)) | BDBM10887
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r| Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 | PDB
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| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University
Curated by ChEMBL
| Assay Description
Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay |
J Med Chem 52: 6421-32 (2009)
Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0 |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50313976
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21| Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26) | PDB
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Article
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM23533
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1 Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095631
(CHEMBL146332 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16-/m0/s1 | PDB
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Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50284813
(((S)-9-Chloro-6-methyl-2,3-dioxo-2,3,6,7-tetrahydr...)Show SMILES C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(C1CC(O)=O)c23 Show InChI InChI=1S/C14H13ClN2O4/c1-6-2-7-3-8(15)4-9-12(7)17(10(6)5-11(18)19)14(21)13(20)16-9/h3-4,6,10H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,10?/m0/s1 | PDB
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| 4.40 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Thromboxane A2 receptor
(Homo sapiens (Human)) | BDBM50008781
(7-(3-(2-ethyl-N-phenylhydrazinecarboxamide)-7-oxa-...)Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1 Show InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18+,19?/m1/s1 | PDB
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Medical University of South Carolina
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 251: 557-62 (1989)
BindingDB Entry DOI: 10.7270/Q24Q7SGJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095630
(CHEMBL356552 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show InChI InChI=1S/C17H17Cl2N/c1-2-20-17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17,20H,2,10H2,1H3/t14-,17-/m0/s1 | PDB
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Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095618
(CHEMBL341898 | Indatraline | [3-(3,4-Dichloro-phen...)Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1 | PDB
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095618
(CHEMBL341898 | Indatraline | [3-(3,4-Dichloro-phen...)Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50297829
(7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-...)Show InChI InChI=1S/C16H17N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM10887
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r| Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University
Curated by ChEMBL
| Assay Description
Inhibition of human cloned CA2 by stopped flow CO2 hydration assay |
J Med Chem 52: 6421-32 (2009)
Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM10888
(1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...)Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University
Curated by ChEMBL
| Assay Description
Inhibition of human cloned CA9 catalytic domain by stopped flow CO2 hydration assay |
J Med Chem 52: 6421-32 (2009)
Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50284817
((9-Chloro-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyrid...)Show InChI InChI=1S/C13H11ClN2O4/c14-7-3-6-1-2-8(5-10(17)18)16-11(6)9(4-7)15-12(19)13(16)20/h3-4,8H,1-2,5H2,(H,15,19)(H,17,18) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095619
(CHEMBL147950 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17-/m0/s1 | PDB
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 12
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
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| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University
Curated by ChEMBL
| Assay Description
Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay |
J Med Chem 52: 6421-32 (2009)
Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM50148831
(CHEMBL3770342)Show SMILES NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1 |c:20,t:1| Show InChI InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20) | PDB
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| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Biological Sciences, Beijing
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method |
J Med Chem 59: 707-20 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095611
(CHEMBL356750 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50095611
(CHEMBL356750 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | PDB
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Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50284818
(2-(9-Chloro-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyr...)Show SMILES Clc1cc2CCC(CC(=O)Nc3ccccc3)n3c2c(c1)[nH]c(=O)c3=O Show InChI InChI=1S/C19H16ClN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM50148833
(CHEMBL3770106)Show SMILES CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1 |c:14,t:11| Show InChI InChI=1S/C17H23N5O2/c1-2-24-14(23)12-7-6-8-13(11-12)19-16-20-15(18)21-17(22-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H4,18,19,20,21,22) | PDB
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| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Biological Sciences, Beijing
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method |
J Med Chem 59: 707-20 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01631
BindingDB Entry DOI: 10.7270/Q2D50PT3 |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50313978
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20| Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26) | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50313978
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20| Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26) | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50095629
(CHEMBL147983 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CCN[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-2-20-17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17,20H,2,10H2,1H3/t14-,17+/m0/s1 | NCI pathway
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| 8.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI. |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50095611
(CHEMBL356750 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | NCI pathway
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Curated by ChEMBL
| Assay Description
Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI. |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50095611
(CHEMBL356750 | [3-(3,4-Dichloro-phenyl)-indan-1-yl...)Show SMILES CN(C)[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3/t14-,17+/m0/s1 | NCI pathway
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharm-Eco Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against cloned human dopamine transporter using 40-80 pM [125I]RTI. |
J Med Chem 43: 4981-92 (2001)
BindingDB Entry DOI: 10.7270/Q2SX6DXD |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50297828
(7-(piperidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4...)Show InChI InChI=1S/C17H19N3O/c21-17-16-5-4-10-20(16)15-7-6-13(11-14(15)18-17)12-19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21) | PDB
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| CHEMBL
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UniChem
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| Article
PubMed
| 9 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50591724
(CHEMBL129149)Show SMILES OC(=O)C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 | PDB
UniProtKB/SwissProt
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| PC cid
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| Article
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| 9.60 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2A
(Homo sapiens (Human)) | BDBM50038043
((9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyrido...)Show InChI InChI=1S/C13H11BrN2O4/c14-7-3-6-1-2-8(5-10(17)18)16-11(6)9(4-7)15-12(19)13(16)20/h3-4,8H,1-2,5H2,(H,15,19)(H,17,18) | PDB
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| Article
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| 9.90 | 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.2021.114085
BindingDB Entry DOI: 10.7270/Q2XW4PS2 |
More data for this
Ligand-Target Pair | |
Bcl-2-related protein A1
(Homo sapiens (Human)) | BDBM50558851
(CHEMBL4782684)Show SMILES [H][C@]1(CC(=O)NCCCC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]2(C)CCC\C=C\CCC[C@](C)(NC(C)=O)C(=O)NC(CNC(=O)C=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N2)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,t:48| | PDB
MMDB
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| PC cid
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| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Covalent binding affinity to human Bcl2A1 by FBid based FP assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.8b00010
BindingDB Entry DOI: 10.7270/Q28S4TMJ |
More data for this
Ligand-Target Pair | |
D(1A) dopamine receptor
(Homo sapiens (Human)) | BDBM50088341
(11-methyl-11,21-diazatetracyclo[12.7.0.0^{3,8}.0^{...)Show InChI InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3 | PDB
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| Article
PubMed
| <10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
State Key Laboratory of Drug Research
Curated by ChEMBL
| Assay Description
Antagonist activity at dopamine D1 receptor (unknown origin) |
ACS Med Chem Lett 5: 304-8 (2014)
Article DOI: 10.1021/ml400373j
BindingDB Entry DOI: 10.7270/Q2CN75F4 |
More data for this
Ligand-Target Pair | |
D(1B) dopamine receptor
(Homo sapiens (Human)) | BDBM50088341
(11-methyl-11,21-diazatetracyclo[12.7.0.0^{3,8}.0^{...)Show InChI InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3 | PDB
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CHEMBL
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| Article
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| <10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
State Key Laboratory of Drug Research
Curated by ChEMBL
| Assay Description
Antagonist activity at dopamine D5 receptor (unknown origin) |
ACS Med Chem Lett 5: 304-8 (2014)
Article DOI: 10.1021/ml400373j
BindingDB Entry DOI: 10.7270/Q2CN75F4 |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50313979
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3| Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26) | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry |
J Med Chem 53: 2666-70 (2010)
Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM10880
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | PDB
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Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University
Curated by ChEMBL
| Assay Description
Inhibition of human cloned CA2 by stopped flow CO2 hydration assay |
J Med Chem 52: 6421-32 (2009)
Article DOI: 10.1021/jm900914e
BindingDB Entry DOI: 10.7270/Q2N29XV0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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