Found 123 hits with Last Name = 'simmermacher' and Initial = 'j' 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 |
|---|
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50202412
(3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...)Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Inhibition of human bradykinin B1 receptor |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50127438
(1-(2-Oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo...)Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=NC(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |c:20| Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Inhibition of human bradykinin B1 receptor |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(RAT) | BDBM50127438
(1-(2-Oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo...)Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=NC(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |c:20| Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at rat bradykinin B1 receptor |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198694
(US9221796, 23b)Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(CC3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H28N2O2/c1-17-2-4-18(5-3-17)16-25-15-12-22(23(25)27)24-13-10-20(11-14-24)19-6-8-21(26)9-7-19/h2-9,20,22,26H,10-16H2,1H3/t22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198665
(US9221796, 2b)Show SMILES Oc1ccc(cc1)C1CCN(CC1)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)15-25-14-11-21(22(25)27)24-12-9-18(10-13-24)17-3-7-20(26)8-4-17/h1-8,18,21,26H,9-15H2/t21-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198728
(US9221796, 46, P-4)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198726
(US9221796, 46, P-2)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22-/m1/s1 | PDB
UniProtKB/SwissProt
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 |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM50330324
(CHEMBL4170867)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Homo sapiens (Human)) | BDBM198728
(US9221796, 46, P-4)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Binding affinity to GluN2B receptor in human cortex |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM50330409
(CHEMBL4168402)Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1 |r| Show InChI InChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM50330410
(CHEMBL4161899)Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 8.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Rattus norvegicus (Rat)) | BDBM198735
(US9221796, 48, P-3)Show SMILES Oc1ccc(cc1)[C@@H]1CCN(C[C@H]1F)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun... |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(RAT) | BDBM50202412
(3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...)Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at rat bradykinin B1 receptor |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445524
(2-{7-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-10-11-24-25(16-22)35(26-17-23(30(2,3)36)18-31-27(24)26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 2
(Homo sapiens (Human)) | BDBM297163
(2-{8-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(F)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50579853
(CHEMBL5075294)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](CCC)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.18,(54.77,-34.94,;56.32,-34.94,;57.07,-36.27,;55.78,-36.06,;57.04,-33.58,;58.57,-33.38,;58.84,-31.86,;57.49,-31.13,;57.28,-29.61,;56.38,-32.2,;54.86,-31.93,;53.87,-33.1,;52.35,-32.82,;51.14,-33.77,;51.2,-35.31,;49.89,-36.12,;48.54,-35.4,;47.23,-36.21,;52.55,-36.03,;53.85,-35.22,;55.21,-35.93,;55.27,-37.48,;53.96,-38.3,;52.6,-37.57,;51.29,-38.38,;49.87,-32.9,;48.39,-33.26,;47.33,-32.16,;47.76,-30.69,;49.25,-30.33,;50.3,-31.44,;51.84,-31.37,;52.83,-30.2,;54.34,-30.47,;55.33,-29.29,;45.84,-32.53,;45.41,-34.01,;44.34,-32.93,;44.77,-31.42,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445528
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1ccc2c3ncc(cc3n([C@@H](C3CCOCC3)c3ccccc3)c2c1F)C(C)(C)O |r,wU:18.19,(5.87,4.29,;5.87,2.75,;7.24,2.05,;7,.53,;5.48,.29,;4.71,-1.04,;4.78,1.66,;3.3,2.06,;2.82,3.52,;1.31,3.84,;.28,2.7,;-1.26,2.7,;-2.29,3.84,;-3.79,3.52,;-4.27,2.06,;-3.24,.92,;-1.73,1.24,;-.49,.33,;-.49,-1.21,;.85,-1.98,;2.18,-1.21,;3.51,-1.98,;3.51,-3.52,;2.18,-4.29,;.85,-3.52,;-1.82,-1.98,;-3.15,-1.21,;-4.49,-1.98,;-4.49,-3.52,;-3.15,-4.29,;-1.82,-3.52,;.76,1.24,;2.27,.92,;2.74,-.55,;-5.76,1.66,;-6.85,2.75,;-6.16,.17,;-7.24,1.26,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)22-10-11-23-26-24(16-21(17-32-26)30(2,3)37)36(29(23)25(22)31)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50579852
(CHEMBL5090513)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3cc(C)on3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(33.12,-33.94,;34.66,-33.94,;35.42,-35.27,;34.12,-35.06,;35.39,-32.58,;36.91,-32.38,;37.19,-30.86,;35.83,-30.13,;35.62,-28.61,;34.72,-31.2,;33.21,-30.93,;32.21,-32.1,;30.7,-31.82,;29.49,-32.77,;29.54,-34.31,;28.23,-35.12,;26.88,-34.39,;25.58,-35.2,;25.62,-36.74,;26.98,-37.47,;28.29,-36.66,;30.9,-35.03,;31.11,-36.55,;32.63,-36.82,;33.3,-38.2,;33.35,-35.46,;32.29,-34.35,;28.21,-31.9,;26.73,-32.26,;25.68,-31.16,;26.11,-29.69,;27.6,-29.33,;28.65,-30.44,;30.18,-30.37,;31.17,-29.2,;32.68,-29.47,;33.67,-28.29,;24.18,-31.53,;23.75,-33.01,;22.68,-31.92,;23.12,-30.42,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50579851
(CHEMBL5084198)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(13.75,-33.71,;15.3,-33.71,;16.06,-35.04,;14.76,-34.83,;16.03,-32.35,;17.55,-32.15,;17.83,-30.63,;16.47,-29.9,;16.26,-28.37,;15.36,-30.97,;13.85,-30.69,;12.85,-31.87,;11.34,-31.59,;10.13,-32.54,;10.18,-34.08,;8.87,-34.89,;7.52,-34.16,;6.22,-34.97,;6.26,-36.51,;7.62,-37.24,;8.93,-36.43,;11.54,-34.8,;12.84,-33.99,;14.19,-34.7,;14.25,-36.25,;12.94,-37.06,;11.58,-36.34,;10.27,-37.15,;8.85,-31.67,;7.37,-32.03,;6.32,-30.93,;6.75,-29.46,;8.23,-29.1,;9.29,-30.2,;10.82,-30.14,;11.81,-28.97,;13.32,-29.24,;14.31,-28.06,;4.82,-31.3,;4.39,-32.78,;3.32,-31.69,;3.75,-30.19,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445524
(2-{7-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-10-11-24-25(16-22)35(26-17-23(30(2,3)36)18-31-27(24)26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445515
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc(F)c2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM50579853
(CHEMBL5075294)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](CCC)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.18,(54.77,-34.94,;56.32,-34.94,;57.07,-36.27,;55.78,-36.06,;57.04,-33.58,;58.57,-33.38,;58.84,-31.86,;57.49,-31.13,;57.28,-29.61,;56.38,-32.2,;54.86,-31.93,;53.87,-33.1,;52.35,-32.82,;51.14,-33.77,;51.2,-35.31,;49.89,-36.12,;48.54,-35.4,;47.23,-36.21,;52.55,-36.03,;53.85,-35.22,;55.21,-35.93,;55.27,-37.48,;53.96,-38.3,;52.6,-37.57,;51.29,-38.38,;49.87,-32.9,;48.39,-33.26,;47.33,-32.16,;47.76,-30.69,;49.25,-30.33,;50.3,-31.44,;51.84,-31.37,;52.83,-30.2,;54.34,-30.47,;55.33,-29.29,;45.84,-32.53,;45.41,-34.01,;44.34,-32.93,;44.77,-31.42,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297236
(2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-methoxy-5-...)Show SMILES COc1cc2c(cc1C(C)(C)O)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r| Show InChI InChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-26-28(32-18-22)23-16-27(38-5)24(31(2,3)37)17-25(23)36(26)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3/t30-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(RAT) | BDBM50264141
(1-Benzyl-1H-benzoimidazole-2-carboxylic acid {2-[6...)Show SMILES O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(nc1)C1=NCCN1 |t:34| Show InChI InChI=1S/C26H25N7O2/c34-23(31-19-10-11-21(30-16-19)24-27-14-15-28-24)12-13-29-26(35)25-32-20-8-4-5-9-22(20)33(25)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,27,28)(H,29,35)(H,31,34) | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at rat bradykinin B1 receptor |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297163
(2-{8-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(F)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297070
(5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methy...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)S(C)(=O)=O |r| Show InChI InChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297144
(2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-methoxy-5-...)Show SMILES COc1cc(cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C)C(C)(C)O |r| Show InChI InChI=1S/C31H35N5O3/c1-19-29(35(4)34-33-19)22-15-25-28(32-18-22)27-24(16-23(31(2,3)37)17-26(27)38-5)36(25)30(20-9-7-6-8-10-20)21-11-13-39-14-12-21/h6-10,15-18,21,30,37H,11-14H2,1-5H3/t30-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297162
(2-{6-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(F)c(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)21-16-24-26(32-17-21)22-10-11-23(30(2,3)37)25(31)29(22)36(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297268
(2-{6-Chloro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(Cl)c(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32ClN5O2/c1-18-27(35(4)34-33-18)21-16-24-26(32-17-21)22-10-11-23(30(2,3)37)25(31)29(22)36(24)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297146
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r| Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445527
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wU:11.11,(5.87,4.1,;5.87,2.56,;7.24,1.86,;7,.34,;5.48,.1,;4.71,-1.23,;4.78,1.47,;3.3,1.87,;2.27,.73,;.76,1.05,;-.49,.14,;-.49,-1.4,;.85,-2.17,;2.18,-1.4,;3.51,-2.17,;3.51,-3.71,;2.18,-4.48,;.85,-3.71,;-1.82,-2.17,;-3.15,-1.4,;-4.49,-2.17,;-4.49,-3.71,;-3.15,-4.48,;-1.82,-3.71,;-1.73,1.05,;-3.24,.73,;-4.27,1.87,;-3.79,3.33,;-2.29,3.65,;-1.26,2.51,;.28,2.51,;1.31,3.65,;2.82,3.33,;3.85,4.48,;-5.76,1.47,;-6.85,2.56,;-6.16,-.02,;-7.24,1.07,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM50579851
(CHEMBL5084198)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3ncccc3F)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(13.75,-33.71,;15.3,-33.71,;16.06,-35.04,;14.76,-34.83,;16.03,-32.35,;17.55,-32.15,;17.83,-30.63,;16.47,-29.9,;16.26,-28.37,;15.36,-30.97,;13.85,-30.69,;12.85,-31.87,;11.34,-31.59,;10.13,-32.54,;10.18,-34.08,;8.87,-34.89,;7.52,-34.16,;6.22,-34.97,;6.26,-36.51,;7.62,-37.24,;8.93,-36.43,;11.54,-34.8,;12.84,-33.99,;14.19,-34.7,;14.25,-36.25,;12.94,-37.06,;11.58,-36.34,;10.27,-37.15,;8.85,-31.67,;7.37,-32.03,;6.32,-30.93,;6.75,-29.46,;8.23,-29.1,;9.29,-30.2,;10.82,-30.14,;11.81,-28.97,;13.32,-29.24,;14.31,-28.06,;4.82,-31.3,;4.39,-32.78,;3.32,-31.69,;3.75,-30.19,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50594425
(CHEMBL5189057)Show SMILES COC(C)(C)c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM297163
(2-{8-Fluoro-3-[4-(2H3)methyl-1-methyl-1H-1,2,3-tri...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(F)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297070
(5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methy...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)S(C)(=O)=O |r| Show InChI InChI=1S/C28H29N5O3S/c1-18-27(32(2)31-30-18)21-15-25-26(29-17-21)23-10-9-22(37(3,34)35)16-24(23)33(25)28(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3/t28-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50264189
(5-(2-chlorobenzamido)-4-methyl-N-(2-(1-(1-methylpi...)Show SMILES CN1CCC(CC1)N1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2C)CC1 Show InChI InChI=1S/C25H35ClN6O2/c1-17-22(29-30-23(17)28-24(33)20-5-3-4-6-21(20)26)25(34)27-12-7-18-8-15-32(16-9-18)19-10-13-31(2)14-11-19/h3-6,18-19H,7-16H2,1-2H3,(H,27,34)(H2,28,29,30,33) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Inhibition of human bradykinin B1 receptor |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Macaca fascicularis) | BDBM50264141
(1-Benzyl-1H-benzoimidazole-2-carboxylic acid {2-[6...)Show SMILES O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(nc1)C1=NCCN1 |t:34| Show InChI InChI=1S/C26H25N7O2/c34-23(31-19-10-11-21(30-16-19)24-27-14-15-28-24)12-13-29-26(35)25-32-20-8-4-5-9-22(20)33(25)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,27,28)(H,29,35)(H,31,34) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Neurogen Corporation
Curated by ChEMBL
| Assay Description
Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay |
Bioorg Med Chem Lett 18: 5027-31 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297283
(2-[8-Chloro-3-(dimethyl-1H-1,2,3-triazol-5-yl)-5-[...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(c(Cl)cc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32ClN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM50579852
(CHEMBL5090513)Show SMILES [2H]C([2H])([2H])c1nnn(C)c1-c1cc2n([C@@H](C3CCOCC3)c3cc(C)on3)c3cc(cnc3c2cc1F)C(C)(C)O |r,wD:14.22,(33.12,-33.94,;34.66,-33.94,;35.42,-35.27,;34.12,-35.06,;35.39,-32.58,;36.91,-32.38,;37.19,-30.86,;35.83,-30.13,;35.62,-28.61,;34.72,-31.2,;33.21,-30.93,;32.21,-32.1,;30.7,-31.82,;29.49,-32.77,;29.54,-34.31,;28.23,-35.12,;26.88,-34.39,;25.58,-35.2,;25.62,-36.74,;26.98,-37.47,;28.29,-36.66,;30.9,-35.03,;31.11,-36.55,;32.63,-36.82,;33.3,-38.2,;33.35,-35.46,;32.29,-34.35,;28.21,-31.9,;26.73,-32.26,;25.68,-31.16,;26.11,-29.69,;27.6,-29.33,;28.65,-30.44,;30.18,-30.37,;31.17,-29.2,;32.68,-29.47,;33.67,-28.29,;24.18,-31.53,;23.75,-33.01,;22.68,-31.92,;23.12,-30.42,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM297312
(2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(F)c(ccc21)C(C)(O)C(F)(F)F |r| Show InChI InChI=1S/C30H29F4N5O2/c1-17-26(38(3)37-36-17)20-15-23-25(35-16-20)21-9-10-22(29(2,40)30(32,33)34)24(31)28(21)39(23)27(18-7-5-4-6-8-18)19-11-13-41-14-12-19/h4-10,15-16,19,27,40H,11-14H2,1-3H3/t27-,29?/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Myc proto-oncogene protein
(Homo sapiens (Human)) | BDBM445515
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-9-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1cc(F)c2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)C(C)(C)O |r| Show InChI InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-23(31)26-24(15-21)36(25-16-22(30(2,3)37)17-32-27(25)26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of c-MYC (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM445528
(2-[7-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[...)Show SMILES Cc1nnn(C)c1-c1ccc2c3ncc(cc3n([C@@H](C3CCOCC3)c3ccccc3)c2c1F)C(C)(C)O |r,wU:18.19,(5.87,4.29,;5.87,2.75,;7.24,2.05,;7,.53,;5.48,.29,;4.71,-1.04,;4.78,1.66,;3.3,2.06,;2.82,3.52,;1.31,3.84,;.28,2.7,;-1.26,2.7,;-2.29,3.84,;-3.79,3.52,;-4.27,2.06,;-3.24,.92,;-1.73,1.24,;-.49,.33,;-.49,-1.21,;.85,-1.98,;2.18,-1.21,;3.51,-1.98,;3.51,-3.52,;2.18,-4.29,;.85,-3.52,;-1.82,-1.98,;-3.15,-1.21,;-4.49,-1.98,;-4.49,-3.52,;-3.15,-4.29,;-1.82,-3.52,;.76,1.24,;2.27,.92,;2.74,-.55,;-5.76,1.66,;-6.85,2.75,;-6.16,.17,;-7.24,1.26,)| Show InChI InChI=1S/C30H32FN5O2/c1-18-27(35(4)34-33-18)22-10-11-23-26-24(16-21(17-32-26)30(2,3)37)36(29(23)25(22)31)28(19-8-6-5-7-9-19)20-12-14-38-15-13-20/h5-11,16-17,20,28,37H,12-15H2,1-4H3/t28-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of BRD4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50594424
(CHEMBL5172933)Show SMILES CC(C)c1ccc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Homo sapiens (Human)) | BDBM198665
(US9221796, 2b)Show SMILES Oc1ccc(cc1)C1CCN(CC1)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r| Show InChI InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)15-25-14-11-21(22(25)27)24-12-9-18(10-13-24)17-3-7-20(26)8-4-17/h1-8,18,21,26H,9-15H2/t21-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Binding affinity to GluN2B receptor in human cortex |
ACS Med Chem Lett 9: 472-477 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT |
More data for this
Ligand-Target Pair | |
Search and Browse
