UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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

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

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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

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

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

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

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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

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 ↓

Analogs

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Popular Name: CELECOXIB CELECOXIB

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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 140 0.37 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 713 0.33 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 34 0.40 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 690 0.33 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.42 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 98 0.38 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 689 0.33 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 290 0.35 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 794 0.33 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 93 0.38 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 94 0.38 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 2170 0.30 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
COX2-1-E Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9730 0.27 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5570 0.28 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.33 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.41 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.35 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.31 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.29 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 ADME/T ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 108 0.38 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 21 0.41 Binding ≤ 10μM
Z100741-1-O MC9 (Mast Cells) (cluster #1 Of 2), Other Other 400 0.34 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6670 0.28 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 5000 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) 3.61 5.33 -11.94 2 5 0 78 381.379 4 ↓

Analogs

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Popular Name: pentane-1,5-diamine pentane-1,5-diamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-3-E Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic Eukaryotes 450 1.27 Binding ≤ 10μM
CAH13-5-E Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic Eukaryotes 630 1.24 Binding ≤ 10μM
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 500 1.26 Binding ≤ 10μM
CAH15-3-E Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic Eukaryotes 650 1.24 Binding ≤ 10μM
CAH3-3-E Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic Eukaryotes 500 1.26 Binding ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic Eukaryotes 52 1.46 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 44 1.47 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 540 1.25 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 740 1.23 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 420 1.28 Binding ≤ 10μM
CAH9-4-E Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic Eukaryotes 380 1.28 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) -1.03 -0.77 -93.66 6 2 2 55 104.197 4 ↓

Analogs

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Popular Name: 1,1,4,7,10,10-Hexamethyltriethylenetetramine 1,1,4,7,10,10-Hexamethyltriethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-3-E Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic Eukaryotes 520 0.55 Binding ≤ 10μM
CAH13-5-E Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic Eukaryotes 580 0.55 Binding ≤ 10μM
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 740 0.54 Binding ≤ 10μM
CAH15-3-E Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic Eukaryotes 760 0.54 Binding ≤ 10μM
CAH3-3-E Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic Eukaryotes 520 0.55 Binding ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic Eukaryotes 53 0.64 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 47 0.64 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 710 0.54 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 780 0.53 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 730 0.54 Binding ≤ 10μM
CAH9-4-E Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic Eukaryotes 310 0.57 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) 0.43 4.28 -76.18 2 4 2 15 232.416 9 ↓
Hi High (pH 8-9.5) 0.43 1.76 -34.18 1 4 1 14 231.408 9 ↓
Lo Low (pH 4.5-6) 0.43 6.66 -166.39 3 4 3 17 233.424 9 ↓

Analogs

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Popular Name: N-(1-Naphthyl)ethylenediamine dihydrochloride N-(1-Naphthyl)ethylenediamine di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 380 0.64 Binding ≤ 10μM
CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 620 0.62 Binding ≤ 10μM
CAH14-3-E Carbonic Anhydrase XIV (cluster #3 Of 8), Eukaryotic Eukaryotes 590 0.62 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 570 0.62 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 420 0.64 Binding ≤ 10μM
CAH4-4-E Carbonic Anhydrase IV (cluster #4 Of 16), Eukaryotic Eukaryotes 58 0.72 Binding ≤ 10μM
CAH5A-5-E Carbonic Anhydrase VA (cluster #5 Of 10), Eukaryotic Eukaryotes 48 0.73 Binding ≤ 10μM
CAH5B-6-E Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic Eukaryotes 61 0.72 Binding ≤ 10μM
CAH6-4-E Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic Eukaryotes 640 0.62 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 360 0.64 Binding ≤ 10μM
CAH9-5-E Carbonic Anhydrase IX (cluster #5 Of 11), Eukaryotic Eukaryotes 510 0.63 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) 1.76 3.84 -49.82 4 2 1 40 187.266 3 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-N-[3-[4-[3-(2,2,2-trifluoroacetyl)aminopropylamino]butylamino]propyl]acetamide 2,2,2-trifluoro-N-[3-[4-[3-(2,2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 6700 0.28 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 116 0.37 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 1260 0.32 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 1050 0.32 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 1100 0.32 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 1090 0.32 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) 0.33 -2.14 -122.57 6 6 2 91 396.376 15 ↓

Analogs

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Popular Name: Syringic acid Syringic acid

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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 4150 0.54 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9010 0.50 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 9140 0.50 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 3190 0.55 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 8580 0.51 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6340 0.52 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 7550 0.51 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 7810 0.51 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8200 0.51 Binding ≤ 10μM
Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 7400 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) 1.20 2.08 -45.99 1 5 -1 79 197.166 3 ↓

Analogs

4482687
4482687

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Popular Name: Caffeic acid Caffeic acid

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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 2380 0.61 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 9060 0.54 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 8710 0.54 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 1610 0.62 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 6490 0.56 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9080 0.54 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 7330 0.55 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 6420 0.56 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 7870 0.55 Binding ≤ 10μM
LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.59 Binding ≤ 10μM
O49150-1-E 5-lipoxygenase (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.58 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 3060 0.59 Binding ≤ 10μM
Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 2900 0.60 Functional ≤ 10μM
Z50185-2-O Staphylococcus Aureus (cluster #2 Of 4), Other Other 2780 0.60 Functional ≤ 10μM
Z50186-1-O Staphylococcus Epidermidis (cluster #1 Of 2), Other Other 2780 0.60 Functional ≤ 10μM
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 190 0.72 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) 0.94 1.43 -49.59 2 4 -1 81 179.151 2 ↓

Analogs

12353732
12353732

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Popular Name: Resveratrol Resveratrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 169 0.56 Binding ≤ 10μM
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 2210 0.47 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 950 0.50 Binding ≤ 10μM
CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 4090 0.44 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 830 0.50 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9360 0.41 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2770 0.46 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 9090 0.42 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4470 0.44 Binding ≤ 10μM
CAH5A-8-E Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic Eukaryotes 4750 0.44 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4640 0.44 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8070 0.42 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4350 0.44 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 810 0.50 Binding ≤ 10μM
ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 785 0.50 Binding ≤ 10μM
NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 830 0.50 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3490 0.45 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2840 0.46 Functional ≤ 10μM
Z102306-4-O Aorta (cluster #4 Of 6), Other Other 6918 0.42 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 5000 0.44 Functional ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 4000 0.44 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 0 0.00 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) 2.99 0.79 -8.46 3 3 0 61 228.247 2 ↓

Analogs

6553185
6553185

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7,7-dimethyl-2-oxo-norbornan-1-yl)methylsulfonylamino]benzenesulfonamide 4-[(7,7-dimethyl-2-oxo-norbornan…

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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 1241 0.33 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 1207 0.33 Binding ≤ 10μM
CAH5A-9-E Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
CAH5B-9-E Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic Eukaryotes 26 0.42 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) 1.17 1.9 -56.57 2 7 -1 125 385.487 5 ↓

Analogs

6553187
6553187

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7,7-dimethyl-2-oxo-norbornan-1-yl)methylsulfonylamino]benzenesulfonamide 4-[(7,7-dimethyl-2-oxo-norbornan…

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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 3130 0.31 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 1165 0.33 Binding ≤ 10μM
CAH5A-9-E Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic Eukaryotes 69 0.40 Binding ≤ 10μM
CAH5B-9-E Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic Eukaryotes 30 0.42 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) 1.17 1.91 -56.21 2 7 -1 125 385.487 5 ↓

Analogs

3356652
3356652

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R,4S)-2-keto-7,7-dimethyl-norbornan-1-yl]methylsulfonylamino]methyl]benzenesulfonamide 4-[[[(1R,4S)-2-keto-7,7-dimethyl…

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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 920 0.33 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 1563 0.31 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 40 0.40 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) 0.87 1.95 -23.24 3 7 0 123 400.522 6 ↓

Analogs

3356651
3356651

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S,4R)-2-keto-7,7-dimethyl-norbornan-1-yl]methylsulfonylamino]methyl]benzenesulfonamide 4-[[[(1S,4R)-2-keto-7,7-dimethyl…

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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 1042 0.32 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 2459 0.30 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 28 0.41 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 67 0.39 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) 0.87 1.97 -23.62 3 7 0 123 400.522 6 ↓

Analogs

5727845
5727845

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(7,7-dimethyl-2-oxo-norbornan-1-yl)methylsulfonylamino]ethyl]benzenesulfonamide 4-[2-[(7,7-dimethyl-2-oxo-norbor…

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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 4964 0.28 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 963 0.31 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 65 0.37 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 36 0.39 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) 1.27 2.73 -23.77 3 7 0 123 414.549 7 ↓

Analogs

5727907
5727907

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(7,7-dimethyl-2-oxo-norbornan-1-yl)methylsulfonylamino]ethyl]benzenesulfonamide 4-[2-[(7,7-dimethyl-2-oxo-norbor…

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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 5513 0.27 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 2254 0.29 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 33 0.39 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 54 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) 1.27 2.74 -24.22 3 7 0 123 414.549 7 ↓

Analogs

4332840
4332840

Draw Identity 99% 90% 80% 70%

Popular Name: 3-({[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}amino)benzenesulfonamide 3-({[(7,7-dimethyl-2-oxobicyclo[…

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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 9711 0.28 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 79 0.40 Binding ≤ 10μM
CAH5A-9-E Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic Eukaryotes 35 0.42 Binding ≤ 10μM
CAH5B-9-E Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic Eukaryotes 38 0.42 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) 1.14 1.89 -57.72 2 7 -1 125 385.487 5 ↓
Lo Low (pH 4.5-6) 1.14 1.71 -22.21 3 7 0 123 386.495 5 ↓

Analogs

4332839
4332839

Draw Identity 99% 90% 80% 70%

Popular Name: 3-({[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}amino)benzenesulfonamide 3-({[(7,7-dimethyl-2-oxobicyclo[…

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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 82 0.40 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 2304 0.32 Binding ≤ 10μM
CAH5A-9-E Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic Eukaryotes 49 0.41 Binding ≤ 10μM
CAH5B-9-E Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic Eukaryotes 44 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) 1.14 1.9 -57.33 2 7 -1 125 385.487 5 ↓
Lo Low (pH 4.5-6) 1.14 1.71 -21.25 3 7 0 123 386.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydrazinylbenzenesulfonamide 2-hydrazinylbenzenesulfonamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 2510 0.65 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 650 0.72 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 58 0.84 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 6895 0.60 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 80 0.83 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 9600 0.59 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 3400 0.64 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 1090 0.70 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 68 0.84 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 48 0.85 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 562 0.73 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) -0.17 -2.59 -9.88 5 5 0 98 187.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethoxzolamide Ethoxzolamide

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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 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

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

Draw Identity 99% 90% 80% 70%

Popular Name: Carbamoyl phosphate Carbamoyl phosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-9-E Carbonic Anhydrase I (cluster #9 Of 12), Eukaryotic Eukaryotes 9400 0.88 Binding ≤ 10μM
CAH4-10-E Carbonic Anhydrase IV (cluster #10 Of 16), Eukaryotic Eukaryotes 9900 0.88 Binding ≤ 10μM
CAH4-10-E Carbonic Anhydrase IV (cluster #10 Of 16), Eukaryotic Eukaryotes 9900 0.88 Binding ≤ 10μM
CAH5A-7-E Carbonic Anhydrase VA (cluster #7 Of 10), Eukaryotic Eukaryotes 8500 0.89 Binding ≤ 10μM
CAH5B-7-E Carbonic Anhydrase VB (cluster #7 Of 9), Eukaryotic Eukaryotes 8500 0.89 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) -1.71 -3.07 -134.76 2 6 -2 115 139.003 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methazolamide Methazolamide

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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 170 0.68 Binding ≤ 10μM
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 660 0.62 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 562 0.63 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 781 0.61 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 21 0.77 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 132 0.69 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 780 0.61 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 19 0.77 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 43 0.74 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 1 0.90 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 36 0.74 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 27 0.76 Binding ≤ 10μM
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.73 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.79 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.74 Functional ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 119 0.69 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 484 0.63 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) -0.15 -5.18 -53.63 3 7 0 109 237.286 1 ↓
Ref Reference (pH 7) -0.15 -4.78 -45.79 3 7 0 109 237.286 1 ↓
Hi High (pH 8-9.5) -0.15 -3.64 -23.75 2 7 0 106 236.278 1 ↓

Analogs

1532734
1532734

Draw Identity 99% 90% 80% 70%

Popular Name: Spermidine Spermidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic Eukaryotes 1400 0.82 Binding ≤ 10μM
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.84 Binding ≤ 10μM
CAH15-3-E Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic Eukaryotes 10000 0.70 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 1110 0.83 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 112 0.97 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 1220 0.83 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 1440 0.82 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 1410 0.82 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 1230 0.83 Binding ≤ 10μM
CAH9-4-E Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic Eukaryotes 1370 0.82 Binding ≤ 10μM
Z80712-6-O T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other Other 4400 0.75 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 113 0.97 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) -1.83 -0.71 -175.27 8 3 3 72 148.274 7 ↓
Hi High (pH 8-9.5) -1.83 -1.09 -97.55 7 3 2 70 147.266 7 ↓
Hi High (pH 8-9.5) -1.83 -2.05 -90.25 7 3 2 67 147.266 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005930 DNC005930

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-6-E Carbonic Anhydrase I (cluster #6 Of 12), Eukaryotic Eukaryotes 952 0.60 Binding ≤ 10μM
CAH2-3-E Carbonic Anhydrase II (cluster #3 Of 15), Eukaryotic Eukaryotes 348 0.65 Binding ≤ 10μM
CAH5A-9-E Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic Eukaryotes 128 0.69 Binding ≤ 10μM
CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 250 0.66 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) 1.77 1.65 -41.65 1 3 -1 58 220.22 2 ↓
Mid Mid (pH 6-8) 1.77 0.97 -10.52 2 3 0 60 221.228 2 ↓

Analogs

4217364
4217364

Draw Identity 99% 90% 80% 70%

Popular Name: Acetazolamide Acetazolamide

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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 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

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

3978494
3978494
8681596
8681596
8681597
8681597

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol 2-(3,4-Dihydroxyphenyl)chroman-3…

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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
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 -4.3 -13.35 5 6 0 110 290.271 1 ↓

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

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: 2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol 2-(3,4-Dihydroxyphenyl)chroman-3…

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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
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 5300 0.35 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 -4.98 -12.32 5 6 0 110 290.271 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Epicatechin Epicatechin

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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
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 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) 1.37 -4.31 -13.19 5 6 0 110 290.271 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006812 DNC006812

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 310 0.70 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 890 0.65 Binding ≤ 10μM
CAH5A-5-E Carbonic Anhydrase VA (cluster #5 Of 10), Eukaryotic Eukaryotes 910 0.65 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 540 0.67 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) 2.41 -2.96 -15.12 3 4 0 61 221.043 1 ↓
Hi High (pH 8-9.5) 2.41 -2.4 -52.01 2 4 -1 64 220.035 1 ↓

Analogs

1530622
1530622
1530619
1530619

Draw Identity 99% 90% 80% 70%

Popular Name: Dorzolamide Dorzolamide

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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 410 0.47 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 99 0.52 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 137 0.51 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 744 0.45 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 113 0.51 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 27 0.56 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 61 0.53 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9000 0.37 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 8000 0.38 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.54 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 42 0.54 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 33 0.55 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 52 0.54 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 110 0.51 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 9 0.59 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) -0.18 -2.47 -67.13 4 6 1 111 325.457 3 ↓
Hi High (pH 8-9.5) -0.18 -2.98 -51.75 2 6 -1 104 323.441 3 ↓
Mid Mid (pH 6-8) -0.18 -1.99 -75.56 3 6 0 108 324.449 3 ↓

Analogs

1530900
1530900

Draw Identity 99% 90% 80% 70%

Popular Name: Brinzolamide Brinzolamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 127 0.42 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 201 0.41 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 839 0.37 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 48 0.45 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 169 0.41 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 450 0.39 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 10 0.49 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 24 0.46 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 61 0.44 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 47 0.45 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 114 0.42 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 3 0.52 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) 0.34 -2.86 -67.56 4 8 1 123 384.525 7 ↓
Hi High (pH 8-9.5) 0.34 -3.86 -18.18 3 8 0 119 383.517 7 ↓
Hi High (pH 8-9.5) 0.34 -3.38 -48.71 2 8 -1 116 382.509 7 ↓

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

Draw Identity 99% 90% 80% 70%

Popular Name: Topiramate Topiramate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-2-A Carbonic Anhydrase (cluster #2 Of 2), Archaea Archaea 8900 0.32 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 474 0.40 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 3020 0.35 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 612 0.40 Binding ≤ 10μM
B5SU02-4-E Alpha Carbonic Anhydrase (cluster #4 Of 6), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
C0IX24-3-E Carbonic Anhydrase (cluster #3 Of 5), Eukaryotic Eukaryotes 367 0.41 Binding ≤ 10μM
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
CAH13-3-E Carbonic Anhydrase XIII (cluster #3 Of 7), Eukaryotic Eukaryotes 47 0.47 Binding ≤ 10μM
CAH14-5-E Carbonic Anhydrase XIV (cluster #5 Of 8), Eukaryotic Eukaryotes 1460 0.37 Binding ≤ 10μM
CAH15-5-E Carbonic Anhydrase 15 (cluster #5 Of 6), Eukaryotic Eukaryotes 78 0.45 Binding ≤ 10μM
CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH3-4-E Carbonic Anhydrase III (cluster #4 Of 6), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH4-7-E Carbonic Anhydrase IV (cluster #7 Of 16), Eukaryotic Eukaryotes 54 0.46 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH7-5-E Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 58 0.46 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Functional ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
CAN-2-F Carbonic Anhydrase (cluster #2 Of 3), Fungal Fungi 110 0.44 Binding ≤ 10μM
Q3I4V7-4-F Carbonic Anhydrase 2 (cluster #4 Of 4), Fungal Fungi 370 0.41 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1110 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) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3 ↓
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007170 DNC007170

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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 3900 0.58 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 47 0.79 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 56 0.78 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 56 0.78 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 105 0.75 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) 1.68 -2.83 -8.94 2 6 0 110 198.207 2 ↓

Analogs

1532612
1532612

Draw Identity 99% 90% 80% 70%

Popular Name: Spermine Spermine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 860 0.61 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 840 0.61 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 830 0.61 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 990 0.60 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 710 0.61 Binding ≤ 10μM
CASP2-3-E Caspase-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 8500 0.51 Binding ≤ 10μM
Z100250-2-O Calf Thymus DNA (cluster #2 Of 2), Other Other 4300 0.54 Binding ≤ 10μM
Z104302-6-O Glutamate NMDA Receptor (cluster #6 Of 7), Other Other 5200 0.53 Binding ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 390 0.64 Functional ≤ 10μM
Z80608-2-O ZR-75-1 (Breast Carcinoma Cells) (cluster #2 Of 4), Other Other 200 0.67 Functional ≤ 10μM
Z80712-6-O T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other Other 920 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 280 0.66 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) -2.13 0.14 -262.68 10 4 4 88 206.378 11 ↓
Hi High (pH 8-9.5) -2.13 -0.62 -97.52 8 4 2 85 204.362 11 ↓
Hi High (pH 8-9.5) -2.13 -1.59 -88.23 8 4 2 82 204.362 11 ↓

Analogs

391883
391883

Draw Identity 99% 90% 80% 70%

Popular Name: Resorcinol Resorcinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 7500 0.90 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 7700 0.89 Binding ≤ 10μM
CAH5A-8-E Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic Eukaryotes 8700 0.89 Binding ≤ 10μM
CAH5B-8-E Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic Eukaryotes 7100 0.90 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3600 0.95 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 6420 0.91 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) 0.96 -1.22 -5.57 2 2 0 40 110.112 0 ↓
Hi High (pH 8-9.5) 0.32 1.74 -46.85 0 2 -1 40 109.104 0 ↓

Analogs

34360644
34360644

Draw Identity 99% 90% 80% 70%

Popular Name: 1-NaphthylacetylSpermine 1-NaphthylacetylSpermine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 190 0.35 Binding ≤ 10μM
CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 1030 0.31 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 780 0.32 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 1130 0.31 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 1030 0.31 Binding ≤ 10μM
CAH5B-6-E Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic Eukaryotes 1050 0.31 Binding ≤ 10μM
CAH6-4-E Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 100 0.36 Binding ≤ 10μM
CAH9-5-E Carbonic Anhydrase IX (cluster #5 Of 11), Eukaryotic Eukaryotes 120 0.36 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 690 0.32 Functional ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 690 0.32 Functional ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 690 0.32 Functional ≤ 10μM
GRIA4-3-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 690 0.32 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 178 0.35 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) 1.14 -6.49 -193.13 8 5 3 89 373.565 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nilotinib Nilotinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 29 0.27 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 302 0.23 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 4665 0.19 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 223 0.24 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 79 0.25 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 443 0.23 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 446 0.23 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 5485 0.19 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 461 0.23 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 99 0.25 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 677 0.22 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 217 0.24 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.26 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.26 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 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) 4.99 2.61 -18.18 2 8 0 97 529.526 7 ↓

Analogs

57008
57008
4214355
4214355
32251779
32251779
32251782
32251782
731
731

Draw Identity 99% 90% 80% 70%

Popular Name: Sulpiride Sulpiride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 266 0.40 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 430 0.39 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 415 0.39 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.43 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 174 0.41 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 46 0.45 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.36 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.45 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.38 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 233 0.40 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.44 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2700 0.34 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 124 0.42 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 760 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 1.84 -45.9 4 7 1 103 342.441 6 ↓

Analogs

4214355
4214355
32251779
32251779
32251782
32251782
20229
20229

Draw Identity 99% 90% 80% 70%

Popular Name: Sulpiride Sulpiride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 266 0.40 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 430 0.39 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 415 0.39 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.43 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 174 0.41 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 46 0.45 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 210 0.41 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.43 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 210 0.41 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.41 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.36 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.45 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.38 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 233 0.40 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.44 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 200 0.41 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 124 0.42 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 760 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 2.65 -45.11 4 7 1 103 342.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Amino-1,3,4-thiadiazole-2-sulfonamide 5-Amino-1,3,4-thiadiazole-2-sulf…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 2090 0.80 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 105 0.98 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 361 0.90 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 8600 0.71 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 34 1.05 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 79 0.99 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 280 0.92 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 48 1.02 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 7400 0.72 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 540 0.88 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 2300 0.79 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2150 0.79 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 798 0.85 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 5 1.16 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 41 1.03 Binding ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 447 0.89 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 832 0.85 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) -0.88 -5.22 -12.61 4 6 0 112 180.214 1 ↓
Mid Mid (pH 6-8) -0.88 -4.74 -44.86 3 6 -1 109 179.206 1 ↓

Analogs

32112426
32112426
32122427
32122427

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009157 DNC009157

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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 6360 0.33 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 3210 0.35 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 2210 0.36 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 612 0.40 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 661 0.39 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 164 0.43 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 49 0.47 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 46 0.47 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 72 0.45 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 24 0.48 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 55 0.46 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 166 0.43 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 46 0.47 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) 0.17 -2.65 -18.26 5 7 0 132 341.414 5 ↓

Analogs

32149373
32149373

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Amino-6-chloro-1,3-benzenedisulfonamide 4-Amino-6-chloro-1,3-benzenedisu…

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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 610 0.54 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 49 0.64 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 1720 0.50 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 295 0.57 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 840 0.53 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 8400 0.44 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 44 0.64 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 570 0.55 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 757 0.54 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 90 0.62 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 9700 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 160 0.59 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 4170 0.47 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 6210 0.46 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 608 0.54 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 210 0.58 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 39 0.65 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 169 0.59 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 874 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) -0.66 -6.82 -16.51 6 7 0 146 285.734 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Nitrobenzenesulfonamide 4-Nitrobenzenesulfonamide

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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 0 0.00 Binding ≤ 10μM
CAH10-1-E Carbonic Anhydrase-related Protein 10 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH11-1-E Carbonic Anhydrase-related Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 4200 0.58 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH8-1-E Carbonic Anhydrase-related Protein 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 0 0.00 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) 0.59 0.17 -11.69 2 6 0 106 202.191 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: STX-64 STX-64

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 3450 0.36 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 12 0.53 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 755 0.41 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 24 0.51 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 765 0.41 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 720 0.41 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 653 0.41 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 23 0.51 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 34 0.50 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 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) 2.42 -4.16 -15.28 2 6 0 99 309.343 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gallic acid Gallic acid

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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 3200 0.64 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 7780 0.60 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 9860 0.58 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 7030 0.60 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 2250 0.66 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 7490 0.60 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 4080 0.63 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9970 0.58 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 6130 0.61 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 6070 0.61 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 6990 0.60 Binding ≤ 10μM
Q2PCB5-2-E Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic Eukaryotes 4130 0.63 Binding ≤ 10μM
Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 7300 0.60 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) 0.59 -2.02 -47.55 3 5 -1 101 169.112 1 ↓

Analogs

1531059
1531059

Draw Identity 99% 90% 80% 70%

Popular Name: 1,6-Hexanediamine 1,6-Hexanediamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-3-E Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic Eukaryotes 370 1.13 Binding ≤ 10μM
CAH13-5-E Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic Eukaryotes 690 1.08 Binding ≤ 10μM
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 640 1.08 Binding ≤ 10μM
CAH15-3-E Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic Eukaryotes 660 1.08 Binding ≤ 10μM
CAH3-3-E Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic Eukaryotes 600 1.09 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 450 1.11 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 610 1.09 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 580 1.09 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 720 1.07 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 440 1.11 Binding ≤ 10μM
CAH9-4-E Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic Eukaryotes 410 1.12 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) -0.53 0.01 -91.02 6 2 2 55 118.224 5 ↓

Parameters Provided:

annotation.name = CAH5A_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CAH5A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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