UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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 ↓

Parameters Provided:

target.name = CAH3-3-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 'CAH3-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=CAH3-3-E&target.type=B10&filter.purchasability=purchasable

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