UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3983883
3983883

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Popular Name: 2,3,3',4,4',5'-Hexahydroxybenzophenone 2,3,3',4,4',5'-Hexahydroxybenzop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 -8.36 -15.62 6 7 0 138 278.216 2 ↓

Analogs

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Popular Name: Methoxyflurane Methoxyflurane

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 1.31 -2.44 0 1 0 9 164.966 2 ↓

Analogs

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Popular Name: Isoflurane Isoflurane

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.36 2.48 -4.06 0 1 0 9 184.491 3 ↓

Analogs

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Popular Name: Isoflurane Isoflurane

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.36 2.48 -4.06 0 1 0 9 184.491 3 ↓

Analogs

2015997
2015997

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Popular Name: Moguisteine Moguisteine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 1.26 -18.01 0 6 0 65 339.413 8 ↓

Analogs

3986
3986

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Popular Name: Moguisteine Moguisteine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 1.22 -18.1 0 6 0 65 339.413 8 ↓

Analogs

4214785
4214785
4215535
4215535
5383414
5383414
5383424
5383424
5383436
5383436

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Popular Name: Chlormadinone Acetate Chlormadinone Acetate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 11.55 -17.47 0 4 0 60 404.934 3 ↓

Analogs

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Popular Name: Cilostazol Cilostazol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.26 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 8.68 -16.36 1 7 0 82 369.469 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Teniposide Teniposide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 -8.39 -20.43 3 13 0 160 656.662 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ritonavir Ritonavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.16 Functional ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.16 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.20 ADME/T ≤ 10μM
CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.19 ADME/T ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 2233 0.16 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 34 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9664 0.14 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 25 0.21 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 90 0.20 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 84 0.20 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 38 0.21 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 10 0.22 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 90 0.20 Functional ≤ 10μM
Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 40 0.21 ADME/T ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 60 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.28 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.28 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 1240 0.17 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 25 0.21 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 115 0.19 Functional ≤ 10μM
Z80294 Z80294 MT2 (Lymphocytes) 10 0.22 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 10 0.22 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1500 0.16 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1100 0.17 Functional ≤ 10μM
Z102015 Z102015 Plasmodium Vivax 2233 0.16 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 34.2 0.21 Functional ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 2000 0.16 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 100 0.20 ADME/T ≤ 10μM
CP3A5_HUMAN P20815 Cytochrome P450 3A5, Human 120 0.19 ADME/T ≤ 10μM
Z102164 Z102164 Liver Microsomes 40 0.21 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.51 12.91 -25.34 4 11 0 146 720.962 18 ↓

Analogs

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.22 -2.01 -10.23 2 4 0 58 626.015 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sulbutiamine Sulbutiamine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 13.46 -19.5 4 14 0 197 702.904 19 ↓
Mid Mid (pH 6-8) 2.44 14.05 -41.46 5 14 1 198 703.912 19 ↓
Lo Low (pH 4.5-6) 2.44 14.51 -80.98 6 14 2 199 704.92 19 ↓

Analogs

4097343
4097343

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 31 0.21 Binding ≤ 1μM
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 31 0.21 Binding ≤ 10μM
Q4WNT5_ASPFU Q4WNT5 14-alpha Sterol Demethylase Cyp51A, Aspfu 1010 0.17 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 3000 0.16 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 3600 0.16 Binding ≤ 10μM
Z50442 Z50442 Candida Albicans 1390 0.17 Functional ≤ 10μM
Z50443 Z50443 Candida Glabrata 3740 0.16 Functional ≤ 10μM
Z50408 Z50408 Issatchenkia Orientalis 4210 0.15 Functional ≤ 10μM
Z50409 Z50409 Kluyveromyces Marxianus 400 0.18 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 2100 0.16 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 700 0.18 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 200 0.19 Functional ≤ 10μM
Z102121 Z102121 Trichophyton Mentagrophytes 370 0.18 Functional ≤ 10μM
Z50046 Z50046 Trichophyton Quinckeanum 2930 0.16 Functional ≤ 10μM
Z50452 Z50452 Trichophyton Rubrum 560 0.18 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 700 0.18 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

Analogs

4097344
4097344
3830973
3830973
3830974
3830974
3830975
3830975

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 31 0.21 Binding ≤ 1μM
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 31 0.21 Binding ≤ 10μM
Q4WNT5_ASPFU Q4WNT5 14-alpha Sterol Demethylase Cyp51A, Aspfu 1010 0.17 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 3000 0.16 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 3600 0.16 Binding ≤ 10μM
Z50442 Z50442 Candida Albicans 1390 0.17 Functional ≤ 10μM
Z50443 Z50443 Candida Glabrata 3740 0.16 Functional ≤ 10μM
Z50408 Z50408 Issatchenkia Orientalis 4210 0.15 Functional ≤ 10μM
Z50409 Z50409 Kluyveromyces Marxianus 400 0.18 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 2100 0.16 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 700 0.18 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 200 0.19 Functional ≤ 10μM
Z102121 Z102121 Trichophyton Mentagrophytes 370 0.18 Functional ≤ 10μM
Z50046 Z50046 Trichophyton Quinckeanum 2930 0.16 Functional ≤ 10μM
Z50452 Z50452 Trichophyton Rubrum 560 0.18 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 700 0.18 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Closantel Closantel

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q25615-1-E Chitinase (cluster #1 Of 1), Eukaryotic Eukaryotes 468 0.30 Binding ≤ 10μM
KINA-1-B Sporulation Kinase A (cluster #1 Of 1), Bacterial Bacteria 3800 0.25 Functional ≤ 10μM
SP0F-1-B Sporulation Initiation Phosphotransferase F (cluster #1 Of 1), Bacterial Bacteria 3800 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q25615_ONCVO Q25615 Chitinase, Oncvo 468 0.30 Binding ≤ 1μM
Q25615_ONCVO Q25615 Chitinase, Oncvo 1600 0.27 Binding ≤ 10μM
SP0F_BACSU P06628 Sporulation Initiation Phosphotransferase F, Bacsu 3800 0.25 Functional ≤ 10μM
KINA_BACSU P16497 Sporulation Kinase A, Bacsu 3800 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.19 -0.06 -10.14 2 4 0 73 663.08 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Closantel Closantel

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q25615-1-E Chitinase (cluster #1 Of 1), Eukaryotic Eukaryotes 468 0.30 Binding ≤ 10μM
KINA-1-B Sporulation Kinase A (cluster #1 Of 1), Bacterial Bacteria 3800 0.25 Functional ≤ 10μM
SP0F-1-B Sporulation Initiation Phosphotransferase F (cluster #1 Of 1), Bacterial Bacteria 3800 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q25615_ONCVO Q25615 Chitinase, Oncvo 468 0.30 Binding ≤ 1μM
Q25615_ONCVO Q25615 Chitinase, Oncvo 1600 0.27 Binding ≤ 10μM
SP0F_BACSU P06628 Sporulation Initiation Phosphotransferase F, Bacsu 3800 0.25 Functional ≤ 10μM
KINA_BACSU P16497 Sporulation Kinase A, Bacsu 3800 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.17 -0.07 -10.53 2 4 0 73 663.08 4 ↓

Analogs

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Popular Name: 1,3-diethyl 2-pentadecylidenepropanedioate 1,3-diethyl 2-pentadecylidenepro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.39 16.14 -7.43 0 4 0 53 368.558 19 ↓

Analogs

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Popular Name: 1,3-diethyl 2-undecylidenepropanedioate 1,3-diethyl 2-undecylidenepropan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.46 13.02 -7.52 0 4 0 53 312.45 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thidiazuron Thidiazuron

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHK3-1-E Histidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.56 Binding ≤ 10μM
AHK4-1-E Histidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHK3_ARATH Q9C5U1 Histidine Kinase, Arath 950 0.56 Binding ≤ 1μM
AHK4_ARATH Q9C5U0 Histidine Kinase, Arath 1000 0.56 Binding ≤ 1μM
AHK3_ARATH Q9C5U1 Histidine Kinase, Arath 950 0.56 Binding ≤ 10μM
AHK4_ARATH Q9C5U0 Histidine Kinase, Arath 1000 0.56 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 2.17 -11.3 2 5 0 67 220.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloropyridin-3-yl)-3,4-difluorobenzamide N-(6-chloropyridin-3-yl)-3,4-dif…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 5.3 -11.6 1 3 0 42 268.65 2 ↓

Analogs

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Popular Name: 2-{[(cyclohexylcarbonyl)oxy]ethanimidoyl}-1,3-thiazole 2-{[(cyclohexylcarbonyl)oxy]etha…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RBBP9-1-E Putative Hydrolase RBBP9 (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RBBP9_HUMAN O75884 Putative Hydrolase RBBP9, Human 640 0.51 Binding ≤ 1μM
RBBP9_HUMAN O75884 Putative Hydrolase RBBP9, Human 640 0.51 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 1.98 -12.89 0 4 0 51 252.339 4 ↓

Analogs

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Popular Name: 2-{[(4-chlorobenzoyl)oxy]ethanimidoyl}-1,3-thiazole 2-{[(4-chlorobenzoyl)oxy]ethanim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RBBP9-1-E Putative Hydrolase RBBP9 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RBBP9_HUMAN O75884 Putative Hydrolase RBBP9, Human 1900 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 7.81 -9.74 0 4 0 52 280.736 4 ↓

Analogs

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Popular Name: 2-{[(4-methoxybenzoyl)oxy]ethanimidoyl}-1,3-thiazole 2-{[(4-methoxybenzoyl)oxy]ethani…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RBBP9-1-E Putative Hydrolase RBBP9 (cluster #1 Of 1), Eukaryotic Eukaryotes 9200 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RBBP9_HUMAN O75884 Putative Hydrolase RBBP9, Human 9200 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 6.59 -11.35 0 5 0 61 276.317 5 ↓

Analogs

3133811
3133811

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Popular Name: Citco Citco

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.30 13.07 -9.63 0 4 0 39 436.751 5 ↓

Analogs

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Popular Name: PP2 PP2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 480 0.42 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.50 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.51 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 41 0.49 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 480 0.42 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 19 0.51 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 500 0.42 Binding ≤ 1μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 5 0.55 Binding ≤ 1μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 31 0.50 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 4 0.56 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 50 0.49 Binding ≤ 1μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 36 0.50 Binding ≤ 1μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 41 0.49 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 480 0.42 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 19 0.51 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 500 0.42 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 5 0.55 Binding ≤ 10μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 31 0.50 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 4 0.56 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2800 0.37 Binding ≤ 10μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 36 0.50 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 8.55 -7.31 2 5 0 70 301.781 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PIM-1 inhibitor 2 PIM-1 inhibitor 2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 500 0.38 Binding ≤ 1μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 500 0.38 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 -0.64 -9.3 2 5 0 77 322.755 2 ↓

Analogs

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Popular Name: Doxycycline Doxycycline

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mitomycin C Mitomycin C

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: Cimetidine Cimetidine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: Topiramate Topiramate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: terazosin terazosin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: terazosin terazosin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: Ranitidine Ranitidine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: 1-N-hydroxy-3-N-[2-(pyridin-4-yl)ethyl]benzene-1,3-dicarboxamide 1-N-hydroxy-3-N-[2-(pyridin-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.50 2.7 -28.16 3 6 0 91 285.303 5 ↓
Hi High (pH 8-9.5) 0.50 3.91 -70.8 2 6 -1 94 284.295 5 ↓
Lo Low (pH 4.5-6) 0.50 3.15 -55.88 4 6 1 93 286.311 5 ↓

Analogs

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Popular Name: 1-N-hydroxy-3-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide 1-N-hydroxy-3-N-(4-methoxyphenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 2.84 -26.45 3 6 0 88 286.287 4 ↓
Hi High (pH 8-9.5) 1.74 4.06 -69.59 2 6 -1 90 285.279 4 ↓

Analogs

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Popular Name: 1-N-hydroxy-3-N-phenylbenzene-1,3-dicarboxamide 1-N-hydroxy-3-N-phenylbenzene-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 3.56 -24.9 3 5 0 78 256.261 3 ↓
Hi High (pH 8-9.5) 1.68 4.77 -68.1 2 5 -1 81 255.253 3 ↓

Analogs

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Popular Name: 1-N-benzyl-3-N-hydroxybenzene-1,3-dicarboxamide 1-N-benzyl-3-N-hydroxybenzene-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 3.69 -22.74 3 5 0 78 270.288 4 ↓
Hi High (pH 8-9.5) 1.38 4.91 -65.57 2 5 -1 81 269.28 4 ↓

Analogs

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Popular Name: BRD73954 BRD73954

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 4.46 -25.68 3 5 0 78 284.315 5 ↓
Hi High (pH 8-9.5) 1.79 5.68 -68.6 2 5 -1 81 283.307 5 ↓

Analogs

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Popular Name: Prazosin hydrochloride Prazosin hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8101191
8101191
8101192
8101192

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Popular Name: Tobramycin Tobramycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100263-1-O Ribosomal RNA A-site (cluster #1 Of 1), Other Other 1500 0.25 Binding ≤ 10μM
Q77YF8-1-V Human Immunodeficiency Virus Type 1 REV (cluster #1 Of 1), Viral Viruses 4110 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100263 Z100263 Ribosomal RNA A-site 1500 0.25 Binding ≤ 10μM
Q77YF8_9HIV1 Q77YF8 Human Immunodeficiency Virus Type 1 REV, 9hiv1 4110 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.70 -18.36 -415.88 20 14 5 276 472.56 6 ↓
Hi High (pH 8-9.5) -5.70 -19.41 -127.49 17 14 2 271 469.536 6 ↓
Hi High (pH 8-9.5) -5.70 -19.38 -111.17 17 14 2 271 469.536 6 ↓

Analogs

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Popular Name: Articaine hydrochloride Articaine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 5.48 -38.89 3 5 1 72 285.389 7 ↓
Hi High (pH 8-9.5) 2.15 4.23 -8.32 2 5 0 67 284.381 7 ↓

Analogs

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Popular Name: Articaine hydrochloride Articaine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 5.48 -38.52 3 5 1 72 285.389 7 ↓
Hi High (pH 8-9.5) 2.15 4.34 -9.42 2 5 0 67 284.381 7 ↓

Analogs

43773459
43773459
43773460
43773460
43773461
43773461
43773462
43773462

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Popular Name: Aliskiren hemifumarate Aliskiren hemifumarate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7M3D2-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.29 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.31 Binding ≤ 10μM
RENI1-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7M3D2_RABIT Q7M3D2 Renin, Rabit 11 0.29 Binding ≤ 1μM
RENI_RAT P08424 Renin, Rat 80 0.25 Binding ≤ 1μM
RENI1_MOUSE P06281 Renin, Mouse 4.5 0.30 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 0.5 0.33 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 2 0.31 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 2 0.31 Binding ≤ 10μM
Q7M3D2_RABIT Q7M3D2 Renin, Rabit 11 0.29 Binding ≤ 10μM
RENI_RAT P08424 Renin, Rat 80 0.25 Binding ≤ 10μM
RENI1_MOUSE P06281 Renin, Mouse 4.5 0.30 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 0.5 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.27 -4.18 -71.76 7 9 1 147 552.777 19 ↓

Analogs

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Popular Name: Nitrendipine Nitrendipine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.94 10.41 -16.53 1 8 0 110 360.366 7 ↓

Analogs

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Popular Name: Nicardipine Nicardipine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.00 15.4 -51.53 2 9 1 115 480.541 11 ↓

Analogs

22121421
22121421
22121425
22121425

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Popular Name: Buclizine Buclizine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.19 16.28 -39.71 1 2 1 8 434.047 6 ↓
Mid Mid (pH 6-8) 7.19 14.03 -2.78 0 2 0 6 433.039 6 ↓
Mid Mid (pH 6-8) 7.19 15.87 -36.94 1 2 1 8 434.047 6 ↓

Analogs

22121421
22121421
22121425
22121425

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Popular Name: Buclizine Buclizine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.19 16.42 -39.97 1 2 1 8 434.047 6 ↓
Mid Mid (pH 6-8) 7.19 14.1 -2.83 0 2 0 6 433.039 6 ↓
Mid Mid (pH 6-8) 7.19 15.9 -37.54 1 2 1 8 434.047 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.27 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 33 0.37 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 8 0.40 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 140 0.34 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 1700 0.29 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 800 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRIO_HUMAN P04156 Prion Protein, Human 300 0.33 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 4500 0.27 Binding ≤ 10μM
PRIO_HUMAN P04156 Prion Protein, Human 300 0.33 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
Z80667 Z80667 AA8 1700 0.29 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 11 0.40 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 32 0.37 Functional ≤ 10μM
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 300 0.33 Functional ≤ 10μM
Z80578 Z80578 UV4 140 0.34 Functional ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 3300 0.27 ADME/T ≤ 10μM
ADO_RABIT P80456 Aldehyde Oxidase, Rabit 10000 0.25 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.56 11.53 -77.73 3 4 2 40 401.982 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.27 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 33 0.37 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 8 0.40 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 140 0.34 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 1700 0.29 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 800 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRIO_HUMAN P04156 Prion Protein, Human 300 0.33 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 4500 0.27 Binding ≤ 10μM
PRIO_HUMAN P04156 Prion Protein, Human 300 0.33 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 3300 0.27 Binding ≤ 10μM
Z80667 Z80667 AA8 1700 0.29 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 11 0.40 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 32 0.37 Functional ≤ 10μM
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 300 0.33 Functional ≤ 10μM
Z80578 Z80578 UV4 140 0.34 Functional ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 3300 0.27 ADME/T ≤ 10μM
ADO_RABIT P80456 Aldehyde Oxidase, Rabit 10000 0.25 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.56 11.66 -76.98 3 4 2 40 401.982 9 ↓

Analogs

39286979
39286979

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Popular Name: Pramiracetam Pramiracetam

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 -0.59 -43.63 2 5 1 53 270.397 7 ↓

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page.format = targets
page.num = 1
catalog.name = keyobio
filter.purchasability = purchasable

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'keyobio' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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