UCSF

ZINC19365690

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 16 Yes

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

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CAS Numbers: 1,1,4,7,10,10-Hexamethyltriethylenetetramine , 10/1/3083 12:00:00 AM , 3083-10-1 , 3083/10/1

Download: MOL2 SDF SMILES Flexibase

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 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 130?/11mm Alfa-Aesar
Boiling_Point 130°/11mm Alfa-Aesar

Activity (Go SEA)

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 760 0.54 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 520 0.55 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 53 0.64 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 310 0.57 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 47 0.64 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 710 0.54 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 780 0.53 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 730 0.54 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 520 0.55 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 580 0.55 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 740 0.54 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 760 0.54 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 520 0.55 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 53 0.64 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 310 0.57 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 47 0.64 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 710 0.54 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 780 0.53 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 730 0.54 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 520 0.55 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 580 0.55 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 740 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.