UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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

1532612
1532612

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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

34360644
34360644

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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

1531059
1531059

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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 ↓

Analogs

29562604
29562604

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Popular Name: Lacosamide Lacosamide

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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 362 0.50 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3713 0.42 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 1210 0.46 Binding ≤ 10μM
CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 473 0.49 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 461 0.49 Binding ≤ 10μM
CAH2-14-E Carbonic Anhydrase II (cluster #14 Of 15), Eukaryotic Eukaryotes 331 0.50 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 374 0.50 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 525 0.49 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 4565 0.42 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 341 0.50 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 412 0.50 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4446 0.42 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 353 0.50 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.07 -2.84 -9.35 2 5 0 67 250.298 6 ↓

Parameters Provided:

target.name = CAH4-5-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 'CAH4-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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