UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5297932
5297932
5297941
5297941
5297978
5297978
5297987
5297987
39291091
39291091

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Popular Name: 2-ethylhexanamide 2-ethylhexanamide

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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 6480 0.73 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 3450 0.76 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) 2.24 -0.99 -6.7 2 2 0 43 143.23 5 ↓

Analogs

5297932
5297932
5297941
5297941
5297978
5297978
5297987
5297987
39291091
39291091

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Popular Name: 2-ethylhexanamide 2-ethylhexanamide

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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 6480 0.73 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 3450 0.76 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) 2.24 -0.79 -6.32 2 2 0 43 143.23 5 ↓

Analogs

34959253
34959253
36721517
36721517
37022672
37022672

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Popular Name: azepane-1-sulfonamide azepane-1-sulfonamide

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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 163 0.86 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 131 0.88 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) 0.52 -5.76 -8.02 2 4 0 63 178.257 1 ↓

Analogs

34959246
34959246

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Popular Name: piperidine-1-sulfonamide piperidine-1-sulfonamide

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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 155 0.95 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 148 0.96 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) 0.01 -1.36 -8.58 2 4 0 63 164.23 1 ↓

Analogs

4556942
4556942
4556943
4556943
4556949
4556949
4556950
4556950
4556952
4556952

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Popular Name: methyl2-ethylhexanoate methyl2-ethylhexanoate

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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 4380 0.68 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 2050 0.72 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 3.32 -4.2 0 2 0 26 158.241 6 ↓

Analogs

32151122
32151122
32163812
32163812
32217383
32217383
2584549
2584549

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Popular Name: methyl2-ethylhexanoate methyl2-ethylhexanoate

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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 4380 0.68 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 2050 0.72 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 3.13 -4.13 0 2 0 26 158.241 6 ↓

Analogs

6264611
6264611

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Popular Name: 2-ethyl-N-hydroxyhexanamide 2-ethyl-N-hydroxyhexanamide

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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 4810 0.68 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 2600 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) 2.29 -0.56 -11.61 2 3 0 49 159.229 5 ↓
Hi High (pH 8-9.5) 2.29 0 -53.93 1 3 -1 52 158.221 5 ↓

Analogs

6264575
6264575

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Popular Name: 2-ethyl-N-hydroxyhexanamide 2-ethyl-N-hydroxyhexanamide

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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 4810 0.68 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 2600 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) 2.29 -0.39 -11.03 2 3 0 49 159.229 5 ↓
Hi High (pH 8-9.5) 2.29 0.17 -53.82 1 3 -1 52 158.221 5 ↓

Analogs

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Popular Name: 2-Ethylhexanohydrazide 2-Ethylhexanohydrazide

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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 8510 0.65 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 2170 0.72 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) 1.16 -4.28 -7.87 3 3 0 55 158.245 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Ethylhexanohydrazide 2-Ethylhexanohydrazide

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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 8510 0.65 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 2170 0.72 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) 1.16 -4.03 -7.59 3 3 0 55 158.245 5 ↓

Analogs

1532734
1532734

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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

39121630
39121630

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Popular Name: Sulfamide, cyclohexyl- (7CI,8CI,9CI) Sulfamide, cyclohexyl- (7CI,8CI,…

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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 164 0.86 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 450 0.81 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 -1.62 -9.2 3 4 0 72 178.257 2 ↓

Parameters Provided:

target.name = CAH1-3-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CAH1-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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