Corticotropin releasing factor receptor 2
Target ID: CHEMBL4069
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ID50: 6.2 nM |  |
| FUROSEMIDE | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | Ki: 100000.0 nM |  |
| FLUVASTATIN | CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | IC50: 28.0 nM |  |
| GUAIFENESIN | COc1ccccc1OCC(O)CO | Inhibition: 5.0 % |  |
| BOSUTINIB | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | IC50: 1.3 nM |  |
| AMITRIPTYLINE | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | IC50: 61.0 nM |  |
| THEOPHYLLINE | Cn1c(=O)c2[nH]cnc2n(C)c1=O | ED50: 18.5 mg.kg-1 |  |
| FLUCONAZOLE | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | IC80: 2.8 ug ml-1 |  |
| CANDESARTAN | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | T1/2: 9.0 hr |  |
| TOPIRAMATE | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | Ki: 250.0 nM |  |
| DIETHYLSTILBESTROL | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | EC50: 9.0 nM |  |
| AMOXICILLIN | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | MIC: 0.021 ug.mL-1 |  |
| ASTEMIZOLE | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Binding energy: 11.3 kCal mol-1 |  |
| CAFFEINE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | Vdss: 0.61 L.kg-1 |  |
| VALDECOXIB | Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | Ki: 54000.0 nM |  |
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| AMILORIDE | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | Pc: 780000.0 cm s-1 |  |
| LEVODOPA | N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | IC50: 900000.0 nM |  |
| SILDENAFIL | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 | Pc: 87000000.0 cm s-1 |  |
| HYDROCHLOROTHIAZIDE | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | IC50: 181970085860998.25 nM |  |
| TRIMETHOPRIM | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | IC50: 12000.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
| RALOXIFENE | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | IC50: 1.8 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [3*]O[3*] | 7.74 | 166 |  |
| [5*]N[5*] | 7.48 | 115 |  |
| [16*]c1ccc([16*])cc1 | 7.46 | 112 |  |
| [3*]OC | 6.9 | 105 |  |
| [4*]C[8*] | 6.6 | 98 |  |