Found 17789 hits with Last Name = 'yan' and Initial = 'h' 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 |
|---|
Coagulation factor X
(Homo sapiens (Human)) | BDBM50124984
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards factor Xa |
Bioorg Med Chem Lett 13: 723-8 (2003)
BindingDB Entry DOI: 10.7270/Q2Z037JH |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340384
(US9758538, Example 72)Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C19H25FN8O4/c1-31-18(30)28-3-2-19(10-28,11-29)26-15-13(20)14(12-8-22-16(21)23-9-12)24-17(25-15)27-4-6-32-7-5-27/h8-9,29H,2-7,10-11H2,1H3,(H2,21,22,23)(H,24,25,26)/t19-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340336
(US9758538, Example 24)Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C22H32N8O4/c1-21(2,3)34-20(32)30-5-4-22(13-30,14-31)28-17-10-16(15-11-24-18(23)25-12-15)26-19(27-17)29-6-8-33-9-7-29/h10-12,31H,4-9,13-14H2,1-3H3,(H2,23,24,25)(H,26,27,28)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207196
(US9260439, 173)Show SMILES CNS(=O)(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C20H29N9O3S/c1-20(4-6-28(13-20)33(30,31)22-2)29-5-3-15-16(14-11-23-18(21)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12,22H,3-10,13H2,1-2H3,(H2,21,23,24)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207217
(US9260439, 194 | US9260439, 238 | US9260439, 239)Show SMILES CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207378
(US9260439, 262)Show SMILES CC(C)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 Show InChI InChI=1S/C23H32N8O2/c1-15(2)20(32)30-7-5-23(3,14-30)31-6-4-17-18(16-12-25-21(24)26-13-16)27-22(28-19(17)31)29-8-10-33-11-9-29/h12-13,15H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340314
((Scheme A): Preparation of 2,2-difluoroethyl (3S)-...)Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)c1F)N1CCOCC1 |r| Show InChI InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <0.0180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340346
(US9758538, Example 34)Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C19H26N8O4/c1-30-18(29)27-3-2-19(11-27,12-28)25-15-8-14(13-9-21-16(20)22-10-13)23-17(24-15)26-4-6-31-7-5-26/h8-10,28H,2-7,11-12H2,1H3,(H2,20,21,22)(H,23,24,25)/t19-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340391
(US9758538, Example 79)Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)nc(n1)N1CCOCC1 |r| Show InChI InChI=1S/C20H26F2N8O4/c21-15(22)10-34-19(32)30-2-1-20(11-30,12-31)28-16-7-14(13-8-24-17(23)25-9-13)26-18(27-16)29-3-5-33-6-4-29/h7-9,15,31H,1-6,10-12H2,(H2,23,24,25)(H,26,27,28)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207028
(US9260439, 10 | US9260439, 4)Show SMILES CC(C)(N)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C23H33N9O2/c1-22(2,25)19(33)31-7-5-23(3,14-31)32-6-4-16-17(15-12-26-20(24)27-13-15)28-21(29-18(16)32)30-8-10-34-11-9-30/h12-13H,4-11,14,25H2,1-3H3,(H2,24,26,27)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207236
(US9260439, 213)Show SMILES COC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C21H28N8O3/c1-21(4-6-28(13-21)20(30)31-2)29-5-3-15-16(14-11-23-18(22)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)/t21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207172
(US9260439, 149)Show SMILES C[C@@]1(CCN(C1)S(C)(=O)=O)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.0290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207391
(US9260439, 275)Show SMILES CC(C)(O)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 Show InChI InChI=1S/C23H32N8O3/c1-22(2,33)19(32)30-7-5-23(3,14-30)31-6-4-16-17(15-12-25-20(24)26-13-15)27-21(28-18(16)31)29-8-10-34-11-9-29/h12-13,33H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M1
(Homo sapiens (Human)) | BDBM50345693
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5| Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1 | UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO cells by scintillation proximity assay |
J Med Chem 52: 5241-52 (2010)
Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50345693
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5| Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay |
J Med Chem 52: 5241-52 (2010)
Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207234
(US9260439, 211)Show SMILES CC(=O)N1CC[C@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C21H28N8O2/c1-14(30)28-6-4-21(2,13-28)29-5-3-16-17(15-11-23-19(22)24-12-15)25-20(26-18(16)29)27-7-9-31-10-8-27/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)/t21-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207239
(US9260439, 216)Show SMILES CNC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C21H29N9O2/c1-21(4-6-29(13-21)20(31)23-2)30-5-3-15-16(14-11-24-18(22)25-12-14)26-19(27-17(15)30)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H,23,31)(H2,22,24,25)/t21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50212159
(2-(4-isopropylphenyl)-3-(4-(2-(piperidin-1-yl)etho...)Show SMILES CC(C)c1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H33NO3S/c1-21(2)22-6-8-23(9-7-22)30-29(27-15-10-24(32)20-28(27)35-30)34-26-13-11-25(12-14-26)33-19-18-31-16-4-3-5-17-31/h6-15,20-21,32H,3-5,16-19H2,1-2H3 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.0910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50599186
(CHEMBL5201089)Show SMILES CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1 | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| PC cid
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UniChem
| Article
PubMed
| 0.0940 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00944
BindingDB Entry DOI: 10.7270/Q2HX1HP4 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340352
(US9758538, Example 40)Show SMILES CC(C)(C)OC(=O)N1CC[C@@](C)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C22H32N8O3/c1-21(2,3)33-20(31)30-6-5-22(4,14-30)28-17-11-16(15-12-24-18(23)25-13-15)26-19(27-17)29-7-9-32-10-8-29/h11-13H,5-10,14H2,1-4H3,(H2,23,24,25)(H,26,27,28)/t22-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Serine protease 1
(Bos taurus (bovine)) | BDBM50124947
(CHEMBL453539)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(O)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
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GoogleScholar
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| CHEMBL
MCE
PC cid
PC sid
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Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nanyang Technological University
Curated by ChEMBL
| Assay Description
Inhibition of bovine beta-trypsin type-3 using L-BAPNA as substrate preincubated for 5 mins followed by substrate addition measured over 60 mins |
J Med Chem 60: 504-510 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01011
BindingDB Entry DOI: 10.7270/Q2RJ4MRS |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase EZH2
(Homo sapiens (Human)) | BDBM50246967
(CHEMBL4080228 | US10570121, Example 81)Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl |r| Show InChI InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1 | PDB
KEGG
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antibodypedia
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| MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
WuXi AppTec
Curated by ChEMBL
| Assay Description
Binding affinity to EZH2 (unknown origin) |
J Med Chem 61: 650-665 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01375
BindingDB Entry DOI: 10.7270/Q2X069G8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Muscarinic acetylcholine receptor M2
(Homo sapiens (Human)) | BDBM50381654
(CHEMBL2023764)Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)| Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31- | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M2 receptor expressed in CHO cell membrane |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50007518
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1 | PDB
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| Article
PubMed
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylspiperone from human D3R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay |
J Med Chem 59: 10676-10691 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207061
(US9260439, 38)Show SMILES CNS(=O)(=O)N1CC[C@@H](C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1 | PDB
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| PC cid
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UniChem
| PDB
Article
PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Muscarinic acetylcholine receptor M1
(Homo sapiens (Human)) | BDBM50381654
(CHEMBL2023764)Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)| Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31- | UniProtKB/SwissProt
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PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M1 receptor expressed in CHO cell membrane |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM340347
(US9758538, Example 35)Show SMILES CC(C)C(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C21H30N8O3/c1-14(2)18(31)29-4-3-21(12-29,13-30)27-17-9-16(15-10-23-19(22)24-11-15)25-20(26-17)28-5-7-32-8-6-28/h9-11,14,30H,3-8,12-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)/t21-/m0/s1 | PDB
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM207043
(US9260439, 20)Show SMILES CS(=O)(=O)N1CC[C@@H](C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C19H26N8O3S/c1-31(28,29)26-4-2-14(12-26)27-5-3-15-16(13-10-21-18(20)22-11-13)23-19(24-17(15)27)25-6-8-30-9-7-25/h10-11,14H,2-9,12H2,1H3,(H2,20,21,22)/t14-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM50212148
(6-(3-fluorophenyl)-5-(4-(2-(piperidin-1-yl)ethoxy)...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1cccc(F)c1 Show InChI InChI=1S/C29H28FNO3/c30-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-31-15-2-1-3-16-31/h4-14,19-20,32H,1-3,15-18H2 | PDB
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Similars
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERbeta |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381654
(CHEMBL2023764)Show SMILES C[N@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.1,wD:13.14,1.0,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(20.22,-1.4,;21.72,-1.81,;22.48,-.47,;21.7,.86,;22.46,2.2,;21.68,3.53,;22.44,4.87,;21.66,6.2,;22.77,-2.64,;22.17,-3.98,;20.99,-4.69,;21.98,-3.34,;23.82,-3.34,;24.8,-4.15,;25.57,-5.48,;27.11,-5.48,;27.5,-3.98,;27.89,-2.48,;27.88,-6.81,;27.11,-8.14,;27.89,-9.47,;29.43,-9.47,;30.19,-8.12,;29.42,-6.8,;28.59,-5.07,;29.68,-6.15,;31.16,-5.75,;31.55,-4.26,;30.45,-3.18,;28.97,-3.59,;24.53,-2.61,)| Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31- | PDB
Reactome pathway
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UniChem
Similars
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-methyl scopolamine from muscarinic acetylcholine M3 receptor expressed in CHO cell membrane |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M2
(Homo sapiens (Human)) | BDBM50345693
((3-endo)-3-(2-Cyano-2,2-diphenylethyl)-8,8-dimethy...)Show SMILES C[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,THB:9:8:1:4.5| Show InChI InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t22-,23-/m1/s1 | PDB
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UniChem
Similars
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PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expressed in CHO cells by scintillation proximity assay |
J Med Chem 52: 5241-52 (2010)
Article DOI: 10.1021/jm900736e
BindingDB Entry DOI: 10.7270/Q2PK0H54 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50124975
(2-[4-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfon...)Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)N1CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)C(=O)C1 Show InChI InChI=1S/C24H28ClN7O5S3/c1-14-16-11-15(25)4-5-18(16)39-23(14)40(36,37)32-9-8-31(20(34)13-32)12-19(33)30-17(3-2-6-29-24(26)27)21(35)22-28-7-10-38-22/h4-5,7,10-11,17H,2-3,6,8-9,12-13H2,1H3,(H,30,33)(H4,26,27,29) | PDB
MMDB
Reactome pathway
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PC cid
PC sid
UniChem
| PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards factor Xa |
Bioorg Med Chem Lett 13: 723-8 (2003)
BindingDB Entry DOI: 10.7270/Q2Z037JH |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50266969
(CHEMBL4093656)Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cnc4ccccc4c3)CC2)c1Cl Show InChI InChI=1S/C24H26Cl2N4O/c25-20-7-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)19-16-18-6-1-2-8-21(18)28-17-19/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31) | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.172 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method |
J Med Chem 60: 580-593 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01148
BindingDB Entry DOI: 10.7270/Q2PV6NVS |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50212148
(6-(3-fluorophenyl)-5-(4-(2-(piperidin-1-yl)ethoxy)...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1cccc(F)c1 Show InChI InChI=1S/C29H28FNO3/c30-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-31-15-2-1-3-16-31/h4-14,19-20,32H,1-3,15-18H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50212157
(6-(3,4-difluorophenyl)-5-(4-(2-(piperidin-1-yl)eth...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)c(F)c1 Show InChI InChI=1S/C29H27F2NO3/c30-27-13-5-21(19-28(27)31)25-11-4-20-18-22(33)6-12-26(20)29(25)35-24-9-7-23(8-10-24)34-17-16-32-14-2-1-3-15-32/h4-13,18-19,33H,1-3,14-17H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50596723
(CHEMBL5205903 | US20230348421, Compound 59)Show SMILES CN1CCC(CC1)N(Cc1ccc(F)cn1)C(=O)NCc1ccc(OCC(F)(F)F)cc1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| 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.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM19964
(6-(4-hydroxyphenyl)-5-({4-[2-(piperidin-1-yl)ethox...)Show SMILES Oc1ccc(cc1)-c1ccc2cc(O)ccc2c1Cc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H31NO3/c32-25-9-6-23(7-10-25)28-14-8-24-21-26(33)11-15-29(24)30(28)20-22-4-12-27(13-5-22)34-19-18-31-16-2-1-3-17-31/h4-15,21,32-33H,1-3,16-20H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 0.200 | -54.8 | n/a | n/a | 1.14 | n/a | n/a | 7.5 | 22 |
Lilly Research Laboratories
| Assay Description
The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin... |
J Med Chem 48: 6772-5 (2005)
Article DOI: 10.1021/jm050723z
BindingDB Entry DOI: 10.7270/Q2RR1WHW |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50212149
(6-(3-hydroxyphenyl)-5-(4-(2-(piperidin-1-yl)ethoxy...)Show SMILES Oc1cccc(c1)-c1ccc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C29H29NO4/c31-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-30-15-2-1-3-16-30/h4-14,19-20,31-32H,1-3,15-18H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM19967
(6-(4-fluorophenyl)-5-{4-[2-(piperidin-1-yl)ethoxy]...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50212160
(3-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenox...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1cccc(c1)C#N Show InChI InChI=1S/C30H28N2O3/c31-21-22-5-4-6-23(19-22)28-13-7-24-20-25(33)8-14-29(24)30(28)35-27-11-9-26(10-12-27)34-18-17-32-15-2-1-3-16-32/h4-14,19-20,33H,1-3,15-18H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50055569
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to ERalpha ligand binding domain |
ACS Med Chem Lett 3: 207-210 (2012)
Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6 |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM19967
(6-(4-fluorophenyl)-5-{4-[2-(piperidin-1-yl)ethoxy]...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | -54.3 | n/a | n/a | 3.18 | n/a | n/a | 7.5 | 22 |
Lilly Research Laboratories
| Assay Description
The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin... |
J Med Chem 48: 6772-5 (2005)
Article DOI: 10.1021/jm050723z
BindingDB Entry DOI: 10.7270/Q2RR1WHW |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50055569
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting |
ACS Med Chem Lett 3: 207-210 (2012)
Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM207172
(US9260439, 149)Show SMILES C[C@@]1(CCN(C1)S(C)(=O)=O)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50007518
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylspiperone from human D2R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay |
J Med Chem 59: 10676-10691 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01373
BindingDB Entry DOI: 10.7270/Q2WQ05RV |
More data for this
Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM19967
(6-(4-fluorophenyl)-5-{4-[2-(piperidin-1-yl)ethoxy]...)Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from human recombinant ERbeta |
Bioorg Med Chem Lett 17: 3544-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM207378
(US9260439, 262)Show SMILES CC(C)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 Show InChI InChI=1S/C23H32N8O2/c1-15(2)20(32)30-7-5-23(3,14-30)31-6-4-17-18(16-12-25-21(24)26-13-16)27-22(28-19(17)31)29-8-10-33-11-9-29/h12-13,15H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM340347
(US9758538, Example 35)Show SMILES CC(C)C(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C21H30N8O3/c1-14(2)18(31)29-4-3-21(12-29,13-30)27-17-9-16(15-10-23-19(22)24-11-15)25-20(26-17)28-5-7-32-8-6-28/h9-11,14,30H,3-8,12-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)/t21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM340346
(US9758538, Example 34)Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C19H26N8O4/c1-30-18(29)27-3-2-19(11-27,12-28)25-15-8-14(13-9-21-16(20)22-10-13)23-17(24-15)26-4-6-31-7-5-26/h8-10,28H,2-7,11-12H2,1H3,(H2,20,21,22)(H,23,24,25)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM340391
(US9758538, Example 79)Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)nc(n1)N1CCOCC1 |r| Show InChI InChI=1S/C20H26F2N8O4/c21-15(22)10-34-19(32)30-2-1-20(11-30,12-31)28-16-7-14(13-8-24-17(23)25-9-13)26-18(27-16)29-3-5-33-6-4-29/h7-9,15,31H,1-6,10-12H2,(H2,23,24,25)(H,26,27,28)/t20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01652
BindingDB Entry DOI: 10.7270/Q2TH8RC9 |
More data for this
Ligand-Target Pair | |
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