UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenytoin Phenytoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.38 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 10000 0.37 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) 2.18 4.66 -7.46 2 4 0 58 252.273 2 ↓
Mid Mid (pH 6-8) 2.36 2.13 -45.39 1 4 -1 65 251.265 2 ↓

Analogs

39291087
39291087
39291089
39291089

Draw Identity 99% 90% 80% 70%

Popular Name: Methoxsalen Methoxsalen

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 0.53 ADME/T ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 750 0.54 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 7800 0.45 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 700 0.54 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 2480 0.49 Functional ≤ 10μM
Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 1200 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3160 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 2480 0.49 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 10000 0.44 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1200 0.52 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1500 0.51 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1200 0.52 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1100 0.52 Functional ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 1900 0.50 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) 2.28 6.1 -16.38 0 4 0 53 216.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethoxzolamide Ethoxzolamide

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Activity (Go SEA)

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 740 0.54 Binding ≤ 10μM
Q50565-1-A Carbonic Anhydrase (cluster #1 Of 1), Archaea Archaea 5350 0.46 Binding ≤ 10μM
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 27 0.66 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 1030 0.52 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 39 0.65 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 105 0.61 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 22 0.67 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 50 0.64 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 58 0.63 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 13 0.69 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 25 0.67 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2 0.76 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 43 0.64 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 1 0.79 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 50 0.64 Binding ≤ 10μM
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 25 0.67 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.71 Functional ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.64 Functional ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 98 0.61 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 8 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 39.4 0.65 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 8 0.71 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 27 0.66 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 98.4 0.61 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 105 0.61 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 200 0.59 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 155 0.60 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 58 0.63 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 20 0.67 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 38 0.65 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 93 0.62 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 13 0.69 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 34 0.65 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 2 0.76 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 47 0.64 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 19 0.68 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 47 0.64 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 43 0.64 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.78 0.80 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 22 0.67 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 50 0.64 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 2.5 0.75 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 39.4 0.65 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1070 0.52 Binding ≤ 10μM
Q50565_METTH Q50565 Carbonic Anhydrase, Metth 5350 0.46 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 27 0.66 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 98.4 0.61 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 200 0.59 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 105 0.61 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 155 0.60 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 58 0.63 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
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 5000 0.46 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 93 0.62 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 13 0.69 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 34 0.65 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 2 0.76 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 47 0.64 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 19 0.68 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 47 0.64 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 43 0.64 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.78 0.80 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 22 0.67 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 50 0.64 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 2.5 0.75 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 1030 0.52 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 25 0.67 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8 0.71 Functional ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 50 0.64 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) 1.76 -0.91 -11.89 2 5 0 82 258.324 3 ↓
Hi High (pH 8-9.5) 1.76 -0.43 -46.1 1 5 -1 80 257.316 3 ↓
Hi High (pH 8-9.5) 1.76 0 -24.43 2 5 0 81 258.324 3 ↓

Analogs

4217364
4217364

Draw Identity 99% 90% 80% 70%

Popular Name: Acetazolamide Acetazolamide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 60 0.78 Binding ≤ 10μM
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 9 0.87 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 12 0.85 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 481 0.68 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 74 0.77 Binding ≤ 10μM
CAH1-10-E Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic Eukaryotes 900 0.65 Binding ≤ 10μM
CAH10-2-E Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH11-2-E Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 490 0.68 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
CAH2-11-E Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 54 0.78 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
CAH8-2-E Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
Q2PCB5-1-E Carbonic Anhydrase (cluster #1 Of 2), Eukaryotic Eukaryotes 5720 0.56 Binding ≤ 10μM
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 250 0.71 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.92 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.77 Functional ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.82 Functional ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 83 0.76 Binding ≤ 10μM
Q3I4V7-2-F Carbonic Anhydrase 2 (cluster #2 Of 4), Fungal Fungi 10 0.86 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 40 0.80 Binding ≤ 10μM
Q6FTL6-1-F Carbonic Anhydrase (cluster #1 Of 1), Fungal Fungi 11 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 60 0.78 Binding ≤ 1μM
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 1μM
CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 1μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 1μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 1μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 1μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 1μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 1μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 17 0.84 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 1μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 1μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 1μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 1μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 10μM
Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1430 0.63 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 10μM
Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 5720 0.56 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 10μM
CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 10μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 10μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 10μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 10μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 10μM
CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 10μM
CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1050 0.64 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 10μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 10μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 10μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.71 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.85 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.77 Functional ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 25 0.82 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) -1.15 -4.36 -19.16 3 7 0 115 222.251 2 ↓
Mid Mid (pH 6-8) -1.15 -3.88 -51.46 2 7 -1 113 221.243 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cimetidine Cimetidine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 501 0.52 Binding ≤ 10μM
ATP4A-2-E Potassium-transporting ATPase Alpha Chain 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.50 Functional ≤ 10μM
ATP4B-2-E Potassium-transporting ATPase Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 501.187234 0.52 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 170 0.56 Binding ≤ 1μM
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 1020 0.49 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 170 0.56 Binding ≤ 10μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 820 0.50 Functional ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 820 0.50 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) 0.14 8.62 -36.92 4 6 1 90 253.355 7 ↓
Ref Reference (pH 7) 0.14 7.63 -35.87 4 6 1 90 253.355 7 ↓
Ref Reference (pH 7) 0.14 7.9 -14.24 3 6 0 89 252.347 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydrochlorothiazide Hydrochlorothiazide

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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 328 0.53 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 290 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 328 0.53 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 290 0.54 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 328 0.53 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 290 0.54 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) -0.06 -5.31 -19.65 4 7 0 118 297.745 1 ↓

Analogs

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Popular Name: Sulfadiazine Sulfadiazine

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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) -0.04 2.34 -13.69 3 6 0 98 250.283 3 ↓
Mid Mid (pH 6-8) -0.04 2.01 -53.73 2 6 -1 100 249.275 3 ↓

Analogs

37053918
37053918
37053919
37053919

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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

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Popular Name: Pentobarbital Pentobarbital

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1700 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1700 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) 2.04 1.21 -4.95 2 5 0 75 226.276 4 ↓
Hi High (pH 8-9.5) 1.34 -1.29 -36.4 1 5 -1 82 225.268 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pentobarbital Pentobarbital

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1700 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 1700 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) 2.04 1.22 -4.96 2 5 0 75 226.276 4 ↓
Hi High (pH 8-9.5) 1.34 -1.29 -36.41 1 5 -1 82 225.268 4 ↓

Analogs

1233255
1233255

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Popular Name: Metharbital Metharbital

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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) 1.21 1.48 -5.14 1 5 0 66 198.222 2 ↓
Mid Mid (pH 6-8) 0.51 -1.08 -36.85 0 5 -1 73 197.214 2 ↓

Analogs

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Popular Name: Hexachlorophene Hexachlorophene

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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) 7.10 6.77 -3 2 2 0 40 406.907 2 ↓
Hi High (pH 8-9.5) 7.10 8.19 -81.93 0 2 -2 46 404.891 2 ↓
Mid Mid (pH 6-8) 7.10 7.44 -29.19 1 2 -1 43 405.899 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clioquinol Clioquinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 2330 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 2330 0.61 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) 3.62 3.69 -5.63 1 2 0 33 305.502 0 ↓
Mid Mid (pH 6-8) 3.62 4.45 -38.91 0 2 -1 36 304.494 0 ↓

Analogs

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Popular Name: cyclophosphamide cyclophosphamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 8790 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 8790 0.51 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) 0.76 3.69 -9.87 1 4 0 42 261.089 5 ↓
Ref Reference (pH 7) 0.76 3.27 -10.81 1 4 0 42 261.089 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenacemide Phenacemide

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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 2.26 -19.27 3 4 0 72 178.191 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

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

1530797
1530797

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Popular Name: Glutethimide Glutethimide

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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) 1.69 4.27 -9.63 1 3 0 46 217.268 2 ↓

Analogs

1530796
1530796

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Popular Name: Glutethimide Glutethimide

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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) 1.69 -0.06 -9.52 1 3 0 46 217.268 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyltestosterone Methyltestosterone

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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) 3.69 7.55 -6.8 1 2 0 37 302.458 0 ↓

Analogs

3882062
3882062
3882063
3882063
3882064
3882064
3977906
3977906
3977907
3977907

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Popular Name: Triamcinolone Diacetate Triamcinolone Diacetate

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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) 2.07 8.58 -21.04 2 8 0 127 478.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydroxyurea Hydroxyurea

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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) -0.94 -4.28 -13.32 4 4 0 75 76.055 0 ↓
Hi High (pH 8-9.5) -0.94 -3.07 -51.8 3 4 -1 78 75.047 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoniazid Isoniazid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.70 ADME/T ≤ 10μM
DYR-3-B Dihydrofolate Reductase (cluster #3 Of 4), Bacterial Bacteria 1 1.26 Binding ≤ 10μM
Z50309-1-O Mycobacterium Tuberculosis (cluster #1 Of 1), Other Other 300 0.91 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 7800 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_MYCTU P0A546 Dihydrofolate Reductase, Myctu 1 1.26 Binding ≤ 1μM
DYR_MYCTU P0A546 Dihydrofolate Reductase, Myctu 1 1.26 Binding ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 7800 0.72 Functional ≤ 10μM
Z50309 Z50309 Mycobacterium Tuberculosis 300 0.91 Functional ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 10000 0.70 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) -0.97 -0.4 -10.32 3 4 0 68 137.142 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dacarbazine Dacarbazine

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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) -0.13 -0.85 -14.04 3 7 0 100 182.187 3 ↓
Ref Reference (pH 7) -0.13 -0.87 -19.56 3 7 0 100 182.187 3 ↓
Ref Reference (pH 7) -0.13 0.15 -14 3 7 0 100 182.187 3 ↓

Analogs

1530856
1530856

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Popular Name: Aminoglutethimide Aminoglutethimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.41 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) 0.76 2.15 -10.17 3 4 0 72 232.283 2 ↓

Analogs

1530855
1530855

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Popular Name: Aminoglutethimide Aminoglutethimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6200 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.41 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) 0.76 2.19 -10.22 3 4 0 72 232.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nordazepam Nordazepam

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AMW3-2-E GABA Receptor Epsilon Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GBRT-2-E GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 0.1 0.74 Binding ≤ 1μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 0.1 0.74 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 0.1 0.74 Binding ≤ 10μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 0.1 0.74 Binding ≤ 10μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 0.1 0.74 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) 2.86 5.28 -7.85 1 3 0 41 270.719 1 ↓
Lo Low (pH 4.5-6) 2.86 6.15 -31.26 2 3 1 43 271.727 1 ↓

Analogs

643143
643143
643153
643153
3872994
3872994

Draw Identity 99% 90% 80% 70%

Popular Name: Ketoconazole Ketoconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 224 0.26 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 81 0.28 Binding ≤ 10μM
CP11A-2-E Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5400 0.20 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.24 Binding ≤ 10μM
CP21A-1-E Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic Eukaryotes 9010 0.20 Binding ≤ 10μM
CP24A-1-E Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.28 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.28 Binding ≤ 10μM
CP7A1-1-E Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.22 Binding ≤ 10μM
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 811 0.24 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5720 0.20 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.23 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2780 0.22 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.21 Functional ≤ 10μM
CP24A-1-E Cytochrome P450 24A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.24 ADME/T ≤ 10μM
CP2A2-1-E Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 543 0.24 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 786 0.24 ADME/T ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 200 0.26 Functional ≤ 10μM
Z50274-1-O Aspergillus Flavus (cluster #1 Of 2), Other Other 2800 0.22 Functional ≤ 10μM
Z50275-1-O Aspergillus Niger (cluster #1 Of 2), Other Other 6000 0.20 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 400 0.25 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 3200 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.20 Functional ≤ 10μM
Z50436-1-O Filobasidiella Neoformans (cluster #1 Of 3), Other Other 20 0.30 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.25 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 700 0.24 Functional ≤ 10μM
Z50444-1-O Candida Parapsilosis (cluster #1 Of 2), Other Other 40 0.29 Functional ≤ 10μM
Z50446-1-O Candida Tropicalis (cluster #1 Of 2), Other Other 40 0.29 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 20 0.30 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2000 0.22 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 9800 0.19 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 37 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 127 0.27 Binding ≤ 1μM
C11B1_BOVIN P15150 Cytochrome P450 11B1, Bovin 152 0.27 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 67 0.28 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 26 0.29 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 206 0.26 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 40 0.29 Binding ≤ 1μM
CP24A_HUMAN Q07973 Cytochrome P450 24A1, Human 312 0.25 Binding ≤ 1μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 57 0.28 Binding ≤ 1μM
CP51A_RAT Q64654 Cytochrome P450 51, Rat 119 0.27 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 110 0.27 Binding ≤ 1μM
CP7A1_RAT P18125 Cytochrome P450 7A1, Rat 195 0.26 Binding ≤ 1μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.221 0.38 Binding ≤ 1μM
CP11A_RAT P14137 Cytochrome P450 11A1, Rat 1240 0.23 Binding ≤ 10μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 127 0.27 Binding ≤ 10μM
C11B1_BOVIN P15150 Cytochrome P450 11B1, Bovin 152 0.27 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 67 0.28 Binding ≤ 10μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 1067 0.23 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 1100 0.23 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2400 0.22 Binding ≤ 10μM
CP21A_HUMAN P08686 Cytochrome P450 21, Human 9010 0.20 Binding ≤ 10μM
CP24A_HUMAN Q07973 Cytochrome P450 24A1, Human 312 0.25 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 57 0.28 Binding ≤ 10μM
CP51A_RAT Q64654 Cytochrome P450 51, Rat 119 0.27 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 110 0.27 Binding ≤ 10μM
CP7A1_RAT P18125 Cytochrome P450 7A1, Rat 195 0.26 Binding ≤ 10μM
GNRHR_RAT P30969 Gonadotropin-releasing Hormone Receptor, Rat 0.221 0.38 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1899.98425 0.22 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1200 0.23 Binding ≤ 10μM
Z50274 Z50274 Aspergillus Flavus 2800 0.22 Functional ≤ 10μM
Z50416 Z50416 Aspergillus Fumigatus 2700 0.22 Functional ≤ 10μM
Z50275 Z50275 Aspergillus Niger 6000 0.20 Functional ≤ 10μM
Z50442 Z50442 Candida Albicans 10 0.31 Functional ≤ 10μM
Z50443 Z50443 Candida Glabrata 700 0.24 Functional ≤ 10μM
Z50444 Z50444 Candida Parapsilosis 40 0.29 Functional ≤ 10μM
Z50446 Z50446 Candida Tropicalis 40 0.29 Functional ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 2780 0.22 Functional ≤ 10μM
Z50436 Z50436 Filobasidiella Neoformans 100 0.27 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 37 0.29 Functional ≤ 10μM
Z50408 Z50408 Issatchenkia Orientalis 400 0.25 Functional ≤ 10μM
Z50459 Z50459 Leishmania Donovani 2000 0.22 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 6700 0.20 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1000 0.23 Functional ≤ 10μM
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 3800 0.21 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.20 Functional ≤ 10μM
Z102121 Z102121 Trichophyton Mentagrophytes 100 0.27 Functional ≤ 10μM
Z50452 Z50452 Trichophyton Rubrum 10 0.31 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 0.3 0.37 Functional ≤ 10μM
CP24A_HUMAN Q07973 Cytochrome P450 24A1, Human 126 0.27 ADME/T ≤ 10μM
CP2A2_RAT P15149 Cytochrome P450 2A2, Rat 369 0.25 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 11 0.31 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) 3.77 12.55 -49.34 1 8 1 70 532.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methyl sulfoxide Methyl sulfoxide

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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) -0.69 -0.2 -10.91 0 1 0 17 78.136 0 ↓

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: Lomustine Lomustine

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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) 2.97 4.1 -3.9 1 5 0 62 233.699 4 ↓

Analogs

622126
622126
537809
537809

Draw Identity 99% 90% 80% 70%

Popular Name: Griseofulvin Griseofulvin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 10000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 10000 0.29 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) 1.58 4.81 -12.73 0 6 0 71 352.77 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clofibrate Clofibrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 9600 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 6000 0.46 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) 3.72 7.71 -6.06 0 3 0 36 242.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetaminophen Acetaminophen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 4100 0.69 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9230 0.64 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 6200 0.66 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7100 0.66 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 9100 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 9230 0.64 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 10000 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6200 0.66 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7100 0.66 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 9100 0.64 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4100 0.69 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) 0.68 0.54 -10.06 2 3 0 49 151.165 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Caffeine Caffeine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.50 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 4898 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 9400 0.50 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 4897.78819 0.53 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) 0.06 4.9 -11.47 0 6 0 62 194.194 0 ↓

Analogs

509440
509440

Draw Identity 99% 90% 80% 70%

Popular Name: Oxazepam Oxazepam

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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) 1.84 1.04 -8.23 2 4 0 62 286.718 1 ↓
Hi High (pH 8-9.5) 2.02 -1.08 -50.39 1 4 -1 68 285.71 1 ↓

Analogs

575
575

Draw Identity 99% 90% 80% 70%

Popular Name: Oxazepam Oxazepam

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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) 1.84 2.21 -11.02 2 4 0 62 286.718 1 ↓
Hi High (pH 8-9.5) 2.02 0.08 -55.63 1 4 -1 68 285.71 1 ↓

Analogs

896595
896595

Draw Identity 99% 90% 80% 70%

Popular Name: Lorazepam Lorazepam

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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) 2.47 1.26 -9.16 2 4 0 62 321.163 1 ↓

Analogs

431
431

Draw Identity 99% 90% 80% 70%

Popular Name: Lorazepam Lorazepam

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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) 2.47 -6.06 -11.73 2 4 0 61 321.163 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Triamterene Triamterene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTR1-1-E Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 8822 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTR1_LEIMA Q01782 Pteridine Reductase 1, Leima 3400 0.40 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.44 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) 0.82 2.67 -11.38 6 7 0 130 253.269 1 ↓
Mid Mid (pH 6-8) 0.82 3.17 -25.15 7 7 1 131 254.277 1 ↓

Analogs

897283
897283

Draw Identity 99% 90% 80% 70%

Popular Name: Ethchlorvynol Ethchlorvynol

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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 0.94 -3.12 1 1 0 20 144.601 2 ↓

Analogs

267
267

Draw Identity 99% 90% 80% 70%

Popular Name: Ethchlorvynol Ethchlorvynol

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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 0.93 -4.22 1 1 0 20 144.601 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Probucol Probucol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102222-1-O Plasma (cluster #1 Of 1), Other Other 1300 0.24 Functional ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 3600 0.22 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5300 0.21 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 500 0.25 Functional ≤ 10μM
Z81011-1-O Human Cell Lines (cluster #1 Of 3), Other Other 2800 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 5300 0.21 Functional ≤ 10μM
Z81011 Z81011 Human Cell Lines 2800 0.22 Functional ≤ 10μM
Z102222 Z102222 Plasma 1300 0.24 Functional ≤ 10μM
Z102352 Z102352 Plasma 3600 0.22 Functional ≤ 10μM
Z50590 Z50590 Sus Scrofa 500 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) 9.46 15.79 -5.38 2 2 0 40 516.857 8 ↓

Analogs

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Popular Name: Pyrazinamide Pyrazinamide

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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) -0.51 -4.55 -7.5 2 4 0 70 123.115 1 ↓

Analogs

3977982
3977982
3977983
3977983
4273380
4273380
4273381
4273381
4544801
4544801

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Popular Name: Fluocinolone Acetonide Fluocinolone Acetonide

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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) 2.57 5.66 -19.89 2 6 0 93 452.494 2 ↓

Analogs

4742540
4742540
38664631
38664631

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Popular Name: Dienestrol Dienestrol

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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) 3.82 5.95 -5.56 2 2 0 40 266.34 3 ↓

Analogs

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Popular Name: Diisopropyl Fluorophosphate Diisopropyl Fluorophosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
EST1-7-E Carboxylesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
PPGB-1-E Lysosomal Protective Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 120 0.88 Binding ≤ 1μM
EST1_PIG Q29550 Carboxylesterase, Pig 50 0.93 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 120 0.88 Binding ≤ 10μM
EST1_PIG Q29550 Carboxylesterase, Pig 50 0.93 Binding ≤ 10μM
PPGB_HUMAN P10619 Lysosomal Protective Protein, Human 10000 0.64 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) 1.15 2.65 -7.48 0 3 0 35 184.147 4 ↓

Analogs

189374
189374

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Popular Name: Dapsone Dapsone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 1500 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 1500 0.48 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) 0.93 0.99 -11.28 4 4 0 86 248.307 2 ↓

Analogs

57255
57255

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Popular Name: Chlorthalidone Chlorthalidone

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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 348 0.41 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4130 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 138 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 196 0.43 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 917 0.38 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1347 0.37 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1347 0.37 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 4130 0.34 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) 1.22 -2.11 -15.19 4 6 0 109 338.772 2 ↓

Analogs

20253
20253

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorthalidone Chlorthalidone

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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 348 0.41 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4130 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 138 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 196 0.43 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 917 0.38 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1347 0.37 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1347 0.37 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 4130 0.34 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) 1.22 -2.05 -19.26 4 6 0 109 338.772 2 ↓

Parameters Provided:

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

Structural Results Found: (before additional filtering)

SQL Query Was

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 'drugstore' 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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