UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4245688
4245688
4331630
4331630
5382346
5382346
5393593
5393593
16956738
16956738

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Popular Name: BRD-A64280577-003-02-3 BRD-A64280577-003-02-3

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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) -0.60 10.56 -40.2 1 3 1 29 307.417 1 ↓

Analogs

5382346
5382346
5393593
5393593
2139864
2139864

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Popular Name: BRD-A64280577-003-02-3 BRD-A64280577-003-02-3

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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) -0.60 8.65 -40.8 1 3 1 29 307.417 1 ↓

Analogs

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Popular Name: Dichlorphenamide Dichlorphenamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 190 0.59 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 2010 0.50 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 872 0.53 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 431 0.56 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 79 0.62 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 374 0.56 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 56 0.63 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 23 0.67 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 345 0.57 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 95 0.61 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 9 0.70 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 380 0.56 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 81 0.62 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 91 0.62 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 79 0.62 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.72 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 501 0.55 Binding ≤ 10μM
CAH1-2-E Carbonic Anhydrase I (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.52 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.65 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 380 0.56 Functional ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 103 0.61 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 910 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 431 0.56 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 38 0.65 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 103 0.61 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 79 0.62 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 150 0.60 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 363 0.56 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 95 0.61 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 25 0.67 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 38 0.65 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 380 0.56 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 95 0.61 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 34 0.65 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 630 0.54 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 640 0.54 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 21 0.67 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 640 0.54 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 134 0.60 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 26 0.66 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 50 0.64 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 23 0.67 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 23 0.67 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 345 0.57 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 872 0.53 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 431 0.56 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 38 0.65 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 2010 0.50 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 103 0.61 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 79 0.62 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 150 0.60 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 363 0.56 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 95 0.61 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1200 0.52 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 38 0.65 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 380 0.56 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 95 0.61 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 34 0.65 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 630 0.54 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 640 0.54 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 21 0.67 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 640 0.54 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 134 0.60 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 26 0.66 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 50 0.64 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 23 0.67 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1450 0.51 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 1540 0.51 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 872 0.53 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1200 0.52 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 38 0.65 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 380 0.56 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) 0.54 -4.57 -13.7 4 6 0 120 305.164 2 ↓

Analogs

56544
56544

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Popular Name: Diethylstilbestrol Diethylstilbestrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
ERR3-1-E Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.43 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.44 ADME/T ≤ 10μM
Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 2500 0.39 Functional ≤ 10μM
Z80030-2-O ANN-1 (cluster #2 Of 2), Other Other 3000 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.37 Functional ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 3), Other Other 2800 0.39 ADME/T ≤ 10μM
Z80092-2-O CHO-K1 (Ovarian Cells) (cluster #2 Of 3), Other Other 8500 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.70 Binding ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 2500 0.39 Functional ≤ 10μM
Z80030 Z80030 ANN-1 3000 0.39 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Functional ≤ 10μM
ERR3_HUMAN P62508 Estrogen-related Receptor Gamma, Human 630 0.43 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM
ADO_HUMAN Q06278 Aldehyde Oxidase, Human 460 0.44 ADME/T ≤ 10μM
Z80092 Z80092 CHO-K1 (Ovarian Cells) 8500 0.35 ADME/T ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 2800 0.39 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) 4.30 6.1 -5.38 2 2 0 40 268.356 4 ↓

Analogs

3977802
3977802
3977801
3977801
3872772
3872772
3872774
3872774

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Popular Name: Halcinonide Halcinonide

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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) 3.14 8.53 -14.05 1 5 0 73 454.966 2 ↓

Analogs

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Popular Name: Ganciclovir Ganciclovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 8100 0.40 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 60 0.56 Functional ≤ 10μM
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 990 0.47 Functional ≤ 10μM
Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 5000 0.41 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 590 0.48 Functional ≤ 10μM
Z50529-2-O Cytomegalovirus (cluster #2 Of 2), Other Other 8800 0.39 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 990 0.47 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 500 0.49 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 9000 0.39 Functional ≤ 10μM
Z50604-1-O Murid Herpesvirus 1 (cluster #1 Of 1), Other Other 5500 0.41 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4000 0.42 Functional ≤ 10μM
Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 5000 0.41 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 9400 0.39 Functional ≤ 10μM
Z80823-1-O E6SM (Embryonic Skin-muscle Fibroblast Cells) (cluster #1 Of 1), Other Other 1 0.70 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.47 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 630 0.48 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8400 0.39 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3500 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50529 Z50529 Cytomegalovirus 1500 0.45 Functional ≤ 10μM
Z80823 Z80823 E6SM (Embryonic Skin-muscle Fibroblast Cells) 1.2 0.69 Functional ≤ 10μM
Z101794 Z101794 Felid Herpesvirus 1 1200 0.46 Functional ≤ 10μM
Z80942 Z80942 HEL (Embryonic Lung Cells) 1000 0.47 Functional ≤ 10μM
Z80943 Z80943 HEL 299 630 0.48 Functional ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 4000 0.42 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 1200 0.46 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 500 0.49 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 100 0.54 Functional ≤ 10μM
Z50515 Z50515 Human Herpesvirus 2 100 0.54 Functional ≤ 10μM
Z50527 Z50527 Human Herpesvirus 3 1100 0.46 Functional ≤ 10μM
Z50518 Z50518 Human Herpesvirus 4 50 0.57 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 1000 0.47 Functional ≤ 10μM
Z50517 Z50517 Human Herpesvirus 5 Strain AD169 1000 0.47 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3500 0.42 Functional ≤ 10μM
Z80253 Z80253 MEF (Embryonic Fibroblast Cells) 3400 0.43 Functional ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 1400 0.46 Functional ≤ 10μM
Z50604 Z50604 Murid Herpesvirus 1 5500 0.41 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) -2.16 -1.32 -22.09 5 9 0 139 255.234 5 ↓

Analogs

3977979
3977979
4273382
4273382
4273383
4273383
4945860
4945860
4945862
4945862

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Popular Name: Fluocinonide Fluocinonide

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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) 3.27 9.57 -18.94 1 7 0 99 494.531 4 ↓

Analogs

8035285
8035285
8602519
8602519
8602521
8602521
8606261
8606261
8606262
8606262

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Popular Name: Flurandrenolide Flurandrenolide

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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) 2.61 5.73 -16.91 2 6 0 93 436.52 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethoxyquin Ethoxyquin

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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) 3.43 6.37 -4.64 1 2 0 21 217.312 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: alpha-ergocryptine alpha-ergocryptine

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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) 2.67 6.64 -17.97 3 10 0 118 575.71 5 ↓
Hi High (pH 8-9.5) 2.67 7.34 -51.62 2 10 -1 121 574.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ETIOCHOLANOLONE ETIOCHOLANOLONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 330 0.43 Binding ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 4140 0.36 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3760 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 182 0.45 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 182 0.45 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 4140 0.36 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 4140 0.36 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4140 0.36 Binding ≤ 10μM
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 3760 0.36 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) 3.43 6.62 -6.45 1 2 0 37 290.447 0 ↓

Analogs

3800039
3800039

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Popular Name: Androsterine Androsterine

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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) 3.43 6.79 -4.91 1 2 0 37 290.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theophylline Theophylline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 9800 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.54 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.54 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 14 0.85 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 9000 0.54 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 6520 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 150 0.73 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.6 0.99 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 150 0.73 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.6 0.99 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 150 0.73 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.85 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 150 0.73 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 940 0.65 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 940 0.65 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 940 0.65 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 940 0.65 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 940 0.65 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 940 0.65 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 150 0.73 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2430 0.60 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 150 0.73 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.6 0.99 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.6 0.99 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1310 0.63 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1310 0.63 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2700 0.60 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 150 0.73 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14 0.85 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 940 0.65 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 940 0.65 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 940 0.65 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 940 0.65 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 940 0.65 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 940 0.65 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 150 0.73 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4800 0.57 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 4800 0.57 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 9070 0.54 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 10000 0.54 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) 0.00 3.24 -11.33 1 6 0 73 180.167 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theobromine Theobromine

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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) -0.95 2.75 -11.27 1 6 0 73 180.167 0 ↓

Analogs

52213765
52213765

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Popular Name: 8,9-Dihydro-6H-pyrido[2,1-b]quinazolin-11(7H)-one 8,9-Dihydro-6H-pyrido[2,1-b]quin…

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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 6.33 -10.09 0 3 0 35 200.241 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethaverine hydrochloride Ethaverine 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) 5.02 11.11 -11.96 0 5 0 50 395.499 10 ↓
Lo Low (pH 4.5-6) 5.02 11.29 -41.15 1 5 1 51 396.507 10 ↓

Analogs

5345252
5345252
32106291
32106291

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Popular Name: Sulfameter Sulfameter

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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) 0.38 1.58 -12.67 3 7 0 107 280.309 4 ↓
Mid Mid (pH 6-8) 0.38 1.25 -52.72 2 7 -1 109 279.301 4 ↓

Analogs

3977737
3977737
3995968
3995968
4245682
4245682
44608463
44608463

Draw Identity 99% 90% 80% 70%

Popular Name: Streptozocin Streptozocin

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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) -2.09 -9.18 -17.48 5 10 0 152 265.222 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Streptozocin Streptozocin

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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) -2.09 -9.06 -10.83 5 10 0 152 265.222 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pramoxine hydrochloride Pramoxine 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) 3.64 5.8 -5.3 0 4 0 31 293.407 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ricinine Ricinine

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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) 0.02 3.13 -21.32 0 4 0 55 164.164 1 ↓

Analogs

6382231
6382231

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Popular Name: Carbachol Carbachol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-8-E Acetylcholinesterase (cluster #8 Of 12), Eukaryotic Eukaryotes 8 1.13 Binding ≤ 10μM
ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 640 0.87 Binding ≤ 10μM
ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 640 0.87 Binding ≤ 10μM
ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 640 0.87 Binding ≤ 10μM
ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 450 0.89 Binding ≤ 10μM
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 739 0.86 Binding ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 8 1.13 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 9100 0.71 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 5500 0.74 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.75 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.87 Functional ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 700 0.86 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 9900 0.70 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 230 0.93 Functional ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 1100 0.83 Binding ≤ 10μM
Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 210 0.93 Binding ≤ 10μM
Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 4800 0.74 Binding ≤ 10μM
Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 1300 0.82 Binding ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 590 0.87 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 9000 0.71 Binding ≤ 10μM
Z102306-2-O Aorta (cluster #2 Of 6), Other Other 790 0.85 Functional ≤ 10μM
Z50512-2-O Cavia Porcellus (cluster #2 Of 7), Other Other 500 0.88 Functional ≤ 10μM
Z50592-4-O Oryctolagus Cuniculus (cluster #4 Of 8), Other Other 460 0.89 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 100 0.98 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 450 0.89 Binding ≤ 1μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 8 1.13 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.3 1.24 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 170 0.95 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 23 1.07 Binding ≤ 1μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 19.9 1.08 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 130 0.96 Binding ≤ 1μM
ACM2_MOUSE Q9ERZ4 Muscarinic Acetylcholine Receptor M2, Mouse 8 1.13 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 130 0.96 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 70 1.00 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.4 1.32 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 360 0.90 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 640 0.87 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 640 0.87 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 640 0.87 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 210 0.93 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 590 0.87 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 450 0.89 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 8 1.13 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.3 1.24 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 10000 0.70 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1380 0.82 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 19.9 1.08 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 130 0.96 Binding ≤ 10μM
ACM2_MOUSE Q9ERZ4 Muscarinic Acetylcholine Receptor M2, Mouse 8 1.13 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1230.26877 0.83 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 5500 0.74 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1800 0.80 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 2600 0.78 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.4 1.32 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 2800 0.78 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 640 0.87 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 640 0.87 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 640 0.87 Binding ≤ 10μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 210 0.93 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 1100 0.83 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 4800 0.74 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 590 0.87 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 1300 0.82 Binding ≤ 10μM
Z80024 Z80024 A9 (Fibroblast Cells) 100 0.98 Functional ≤ 10μM
Z102306 Z102306 Aorta 510 0.88 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 0.11 1.39 Functional ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 100 0.98 Functional ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 650 0.87 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 100 0.98 Functional ≤ 10μM
ACM3_MOUSE Q9ERZ3 Muscarinic Acetylcholine Receptor M3, Mouse 9900 0.70 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.98 Functional ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 480 0.88 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 100 0.98 Functional ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 230 0.93 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 100 0.98 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 460 0.89 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) -4.14 1.5 -35.46 2 4 1 52 147.198 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gossypol Gossypol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-4-E Aldose Reductase (cluster #4 Of 5), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.23 Binding ≤ 10μM
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 1710 0.21 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6543 0.19 Binding ≤ 10μM
MDHC-1-E Malate Dehydrogenase Cytoplasmic (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.19 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.20 Binding ≤ 10μM
Q0PJ46-1-E Lactate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2640 0.21 Binding ≤ 10μM
Q6VVP7-1-E Malate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2030 0.21 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 2210 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7000 0.19 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9140 0.19 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 8400 0.19 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1320 0.22 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 3330 0.20 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3700 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 500 0.23 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 170 0.25 Binding ≤ 1μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 480 0.23 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 180 0.25 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 500 0.23 Binding ≤ 10μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 170 0.25 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 480 0.23 Binding ≤ 10μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 1710 0.21 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 180 0.25 Binding ≤ 10μM
Q0PJ46_PLAFA Q0PJ46 Lactate Dehydrogenase, Plafa 2640 0.21 Binding ≤ 10μM
Q6VVP7_PLAFA Q6VVP7 Malate Dehydrogenase, Plafa 2030 0.21 Binding ≤ 10μM
MDHC_PIG P11708 Malate Dehydrogenase Cytoplasmic, Pig 5800 0.19 Binding ≤ 10μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 2800 0.20 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1320 0.22 Functional ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 2210 0.21 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 3330 0.20 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1900 0.21 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2500 0.21 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 4500 0.20 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 8400 0.19 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) 6.57 5.14 -19.48 6 8 0 156 518.562 5 ↓
Hi High (pH 8-9.5) 6.57 6.21 -32.82 5 8 0 158 517.554 5 ↓

Analogs

35533
35533

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A49734948-001-03-3 BRD-A49734948-001-03-3

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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) 1.50 1.97 -12.88 2 6 0 81 307.346 5 ↓

Analogs

35532
35532

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A49734948-001-03-3 BRD-A49734948-001-03-3

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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) 1.50 1.26 -12.88 2 6 0 81 307.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trichlormethiazide Trichlormethiazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 345 0.45 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 312 0.46 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 645 0.43 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 3450 0.38 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 91 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 449 0.44 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 763 0.43 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 134 0.48 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 2459 0.39 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 87 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 345 0.45 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 91 0.49 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 449 0.44 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 87 0.49 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 763 0.43 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 134 0.48 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 7.9 0.57 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 312 0.46 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 645 0.43 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 345 0.45 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 91 0.49 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 449 0.44 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 87 0.49 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 763 0.43 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 134 0.48 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 2459 0.39 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 7.9 0.57 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 312 0.46 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 645 0.43 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 3450 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) 1.11 -3.72 -17.55 4 7 0 118 380.662 2 ↓
Mid Mid (pH 6-8) 1.11 -4.23 -39.73 3 7 -1 120 379.654 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trichlormethiazide Trichlormethiazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 345 0.45 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 312 0.46 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 645 0.43 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 3450 0.38 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 91 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 449 0.44 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 763 0.43 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 134 0.48 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 2459 0.39 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 87 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 345 0.45 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 91 0.49 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 449 0.44 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 87 0.49 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 763 0.43 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 134 0.48 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 7.9 0.57 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 312 0.46 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 645 0.43 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 345 0.45 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 91 0.49 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 449 0.44 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 87 0.49 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 763 0.43 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 134 0.48 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 2459 0.39 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 7.9 0.57 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 312 0.46 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 645 0.43 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 3450 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) 1.11 -3.71 -17.79 4 7 0 118 380.662 2 ↓
Mid Mid (pH 6-8) 1.11 -4.11 -42.69 3 7 -1 120 379.654 2 ↓

Analogs

4098919
4098919
4098920
4098920
4475321
4475321
11682059
11682059
16969582
16969582

Draw Identity 99% 90% 80% 70%

Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
O46399-1-E Beta Tubulin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Q9MZB0-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1560 0.27 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
Z100695-1-O WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other Other 4800 0.25 Functional ≤ 10μM
Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 500 0.29 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 12 0.37 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 50 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.40 Functional ≤ 10μM
Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 100 0.33 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.40 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 500 0.29 Functional ≤ 10μM
Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 29 0.35 Functional ≤ 10μM
Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.36 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 52 0.34 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 2750 0.26 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 8100 0.24 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 50 0.34 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 30 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8500 0.24 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 14 0.37 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 460 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.34 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 13 0.37 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 18 0.36 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 29 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7630 0.24 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 9 0.38 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 13 0.37 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 7 0.38 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 60 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7 0.38 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 17 0.36 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 500 0.29 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8 0.38 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 150 0.32 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 16 0.36 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 69 0.33 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 8 0.38 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 1000 0.28 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 1), Other Other 150 0.32 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.35 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 23 0.36 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 5 0.39 ADME/T ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 9 0.38 ADME/T ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 31 0.35 ADME/T ≤ 10μM
VE2-1-V Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral Viruses 1050 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 1μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 460 0.30 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 1μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 1μM
O46399_SHEEP O46399 Beta Tubulin, Sheep 3000 0.26 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 10μM
VE2_HPV1A P03118 Regulatory Protein E2, Hpv1a 1050 0.28 Binding ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1560 0.27 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 1700 0.27 Binding ≤ 10μM
Q9MZB0_SHEEP Q9MZB0 Tubulin Alpha-1 Chain, Sheep 3000 0.26 Binding ≤ 10μM
TBA1A_HUMAN Q71U36 Tubulin Alpha-3 Chain, Human 2180 0.26 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBB_PIG P02554 Tubulin Beta Chain, Pig 1560 0.27 Binding ≤ 10μM
TBB2B_RAT Q3KRE8 Tubulin Beta Chain, Rat 2180 0.26 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB3_RAT Q4QRB4 Tubulin Beta-3 Chain, Rat 2180 0.26 Binding ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 2180 0.26 Binding ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 10μM
TBG1_RAT P83888 Tubulin Gamma-1 Chain, Rat 2180 0.26 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 3 0.40 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 12 0.37 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 9.1 0.38 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 500 0.29 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 7.2 0.38 Functional ≤ 10μM
Z80110 Z80110 CV-1 (Kidney Cells) 29 0.35 Functional ≤ 10μM
Z80121 Z80121 DMS-79 (Small Cell Lung Carcinoma Cells) 23 0.36 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2970 0.26 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 7.2 0.38 Functional ≤ 10μM
Z80866 Z80866 GLC4 Cell Line 150 0.32 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1000 0.28 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 17 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 100 0.33 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 24 0.36 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2750 0.26 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 8100 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 11 0.37 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 50 0.34 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2.9 0.40 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 16.4 0.36 Functional ≤ 10μM
Z80819 Z80819 J774.2 11.3 0.37 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 30 0.35 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.5 0.43 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 12 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 15 0.37 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 26 0.35 Functional ≤ 10μM
Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 14 0.37 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 460 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 12 0.37 Functional ≤ 10μM
Z101973 Z101973 Paracentrotus Lividus 20 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 10 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 12 0.37 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 18 0.36 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 29 0.35 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 350 0.30 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 350 0.30 Functional ≤ 10μM
Z50651 Z50651 Vesicular Stomatitis Virus 100 0.33 Functional ≤ 10μM
Z100695 Z100695 WRL68 (Embryonic Hepatoma Cells) 4800 0.25 Functional ≤ 10μM
Z80052 Z80052 C8166 (Leukemic T-cells) 150 0.32 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3 0.40 ADME/T ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 10 0.37 ADME/T ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 31 0.35 ADME/T ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 12.5 0.37 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 16 0.36 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) 1.32 4.95 -16.81 1 8 0 93 414.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Propidium iodide Propidium iodide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 6289 0.23 Binding ≤ 10μM
Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 6800 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 6289 0.23 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 7140 0.23 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 1100 0.27 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 3730 0.25 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6800 0.23 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 6800 0.23 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) -3.00 13.2 -76.08 4 4 2 56 414.597 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfapyridine Sulfapyridine

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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) 0.88 2.08 -12.74 3 5 0 85 249.295 3 ↓
Hi High (pH 8-9.5) 0.88 1.62 -51.8 2 5 -1 87 248.287 3 ↓

Analogs

37053918
37053918
37053919
37053919

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfamethazine Sulfamethazine

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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) 0.84 3.5 -13.79 3 6 0 98 278.337 3 ↓
Mid Mid (pH 6-8) 0.84 3.2 -57.09 2 6 -1 100 277.329 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SEMUSTINE SEMUSTINE

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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) 2.74 4.71 -3.89 1 5 0 62 247.726 4 ↓

Analogs

7997905
7997905

Draw Identity 99% 90% 80% 70%

Popular Name: Sulmazole Sulmazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 15 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 15 0.55 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) 1.47 4.57 -28.66 1 5 0 68 287.344 3 ↓

Analogs

17835656
17835656

Draw Identity 99% 90% 80% 70%

Popular Name: Sulmazole Sulmazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 15 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 15 0.55 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) 1.47 4.57 -23.43 1 5 0 68 287.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ramifenazone Ramifenazone

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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) 2.52 6.39 -14.54 1 4 0 39 245.326 3 ↓
Mid Mid (pH 6-8) 2.52 6.25 -38.15 2 4 1 44 246.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Catechin Catechin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2420 0.37 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4720 0.36 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 7680 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 1840 0.38 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 3580 0.36 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4210 0.36 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4020 0.36 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 4910 0.35 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 5030 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7680 0.34 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2420 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1840 0.38 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 3580 0.36 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.35 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5030 0.35 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4210 0.36 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 4020 0.36 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4910 0.35 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 450 0.42 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4720 0.36 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) 1.37 -4.94 -11.51 5 6 0 110 290.271 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Carmustine Carmustine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80019-3-O A-427 (Lung Carcinoma Cells) (cluster #3 Of 4), Other Other 8000 0.59 Functional ≤ 10μM
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 8200 0.59 Functional ≤ 10μM
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 9000 0.59 Functional ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 4500 0.62 Functional ≤ 10μM
Z80224-13-O MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other Other 4500 0.62 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5900 0.61 Functional ≤ 10μM
Z80565-2-O U-87 MG (Glioblastoma Cells) (cluster #2 Of 2), Other Other 1420 0.68 Functional ≤ 10μM
Z80742-3-O C6 (Glioma Cells) (cluster #3 Of 3), Other Other 9300 0.59 Functional ≤ 10μM
Z80876-1-O NCI-H125 (cluster #1 Of 1), Other Other 9000 0.59 Functional ≤ 10μM
Z81184-4-O LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other Other 7000 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 7400 0.60 Functional ≤ 10μM
Z81281-5-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #5 Of 5), Other Other 5000 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 8000 0.59 Functional ≤ 10μM
Z80742 Z80742 C6 (Glioma Cells) 9300 0.59 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 8200 0.59 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 9000 0.59 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 4500 0.62 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 7000 0.60 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4500 0.62 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7400 0.60 Functional ≤ 10μM
Z80876 Z80876 NCI-H125 9000 0.59 Functional ≤ 10μM
Z81281 Z81281 NCI-H23 (Non-small Cell Lung Carcinoma Cells) 5000 0.62 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 5900 0.61 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 1420 0.68 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) 1.67 2.01 -5.18 1 5 0 62 214.052 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzethonium chloride Benzethonium chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 3600 0.25 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) 2.66 15.86 -33.55 0 3 1 18 412.638 12 ↓

Analogs

37093120
37093120
39235411
39235411
39235412
39235412

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Popular Name: Butyl 4-aminobenzoate Butyl 4-aminobenzoate

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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) 2.62 5.51 -6.62 2 3 0 52 193.246 5 ↓

Analogs

897222
897222

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Popular Name: Bendroflumethiazide Bendroflumethiazide

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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) 1.95 -0.44 -18.45 4 7 0 118 421.422 4 ↓
Mid Mid (pH 6-8) 1.95 -0.92 -44.66 3 7 -1 120 420.414 4 ↓

Analogs

601301
601301

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Popular Name: Bendroflumethiazide Bendroflumethiazide

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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) 1.95 -0.45 -18.74 4 7 0 118 421.422 4 ↓
Mid Mid (pH 6-8) 1.95 -0.86 -44.53 3 7 -1 120 420.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzocaine Benzocaine

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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) 1.56 3.93 -6.96 2 3 0 52 165.192 3 ↓

Analogs

8789850
8789850
11592769
11592769
11592770
11592770
22049777
22049777
26255038
26255038

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Popular Name: BECLOMETHASONE DIPROPIONATE BECLOMETHASONE DIPROPIONATE

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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) 4.49 12.76 -16.85 1 7 0 107 521.05 8 ↓

Analogs

3978049
3978049

Draw Identity 99% 90% 80% 70%

Popular Name: Adenosine Adenosine

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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) -0.85 -10.54 -14.87 5 9 0 139 267.245 2 ↓
Lo Low (pH 4.5-6) -0.85 -10.4 -39.56 6 9 1 140 268.253 2 ↓
Lo Low (pH 4.5-6) -0.85 -10.4 -39.96 6 9 1 140 268.253 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methacholine chloride Methacholine chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 59 0.92 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.81 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.88 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1600 0.74 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 1600 0.74 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 400 0.81 Functional ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 120 0.88 Functional ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 700 0.78 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) -3.20 7.02 -33.28 0 3 1 26 160.237 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methacholine chloride Methacholine chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 59 0.92 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.81 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.88 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 700 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 380 0.82 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 380 0.82 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1600 0.74 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 1600 0.74 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 400 0.81 Functional ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 120 0.88 Functional ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 700 0.78 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) -3.20 7.01 -33.25 0 3 1 26 160.237 4 ↓

Analogs

4073970
4073970
4536598
4536598
8579261
8579261
11592912
11592912
11592913
11592913

Draw Identity 99% 90% 80% 70%

Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
Z50347-2-O Saccharomyces Cerevisiae (cluster #2 Of 3), Other Other 88 0.49 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 200 0.47 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 400 0.45 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 930 0.42 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 5000 0.37 Functional ≤ 10μM
Z80026-2-O AGS (Gastric Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 3600 0.38 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 1500 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 3500 0.38 Functional ≤ 10μM
Z80485-2-O SK-MEL-28 (Melanoma Cells) (cluster #2 Of 6), Other Other 1000 0.42 Functional ≤ 10μM
Z80490-1-O SK-MES-1 (cluster #1 Of 4), Other Other 2700 0.39 Functional ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 530 0.44 Functional ≤ 10μM
Z80653-1-O 9L (Glioma Cells) (cluster #1 Of 2), Other Other 200 0.47 Functional ≤ 10μM
Z80874-4-O CEM (T-cell Leukemia) (cluster #4 Of 7), Other Other 80 0.50 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 2500 0.39 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 930 0.42 Functional ≤ 10μM
Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 1200 0.41 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 533 0.44 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1200 0.41 Functional ≤ 10μM
Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 912 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 3400 0.38 Binding ≤ 10μM
Z80653 Z80653 9L (Glioma Cells) 200 0.47 Functional ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 3600 0.38 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 120 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2880.1 0.39 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 2500 0.39 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 930 0.42 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 930 0.42 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 1200 0.41 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1500 0.41 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1200 0.41 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 5000 0.37 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3500 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 100 0.49 Functional ≤ 10μM
Z50347 Z50347 Saccharomyces Cerevisiae 227.3 0.47 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1000 0.42 Functional ≤ 10μM
Z80490 Z80490 SK-MES-1 2700 0.39 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 400 0.45 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 1200 0.41 Functional ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 260 0.46 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) 0.76 3.22 -17 2 5 0 83 281.352 3 ↓

Analogs

11592974
11592974
4245667
4245667
4245668
4245668
4245669
4245669

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Popular Name: 320-67-2; Azacytidine-5; Prestwick_972 320-67-2; Azacytidine-5; Prestwi…

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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) -2.34 -11.18 -23.61 5 9 0 143 244.207 2 ↓

Analogs

4026437
4026437
4026438
4026438
4026439
4026439
4369800
4369800
4369801
4369801

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Popular Name: Mestranol Mestranol

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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) 4.20 8 -5.58 1 2 0 29 310.437 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Vinpocetine Vinpocetine

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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 7943 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.27 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) 4.12 10.38 -9.37 0 4 0 34 350.462 4 ↓

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