UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.49 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1530 0.39 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.48 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 910 0.40 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5070 0.35 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 1140 0.40 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 7480 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 910 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 481 0.42 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 68 0.48 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 53 0.49 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1570 0.39 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 481 0.42 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 53 0.49 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1040 0.40 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1140 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2330 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) 3.60 10.13 -39.06 1 3 1 31 284.379 3 ↓
Mid Mid (pH 6-8) 3.60 7.91 -4.41 0 3 0 30 283.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.77 10.16 -41.26 1 3 1 31 302.369 3 ↓
Hi High (pH 8-9.5) 3.77 7.9 -4.86 0 3 0 30 301.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z)-benzylideneBLAHyl]methanol [(Z)-benzylideneBLAHyl]methanol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.11 6.76 -35.14 2 2 1 25 256.369 2 ↓

Parameters Provided:

ring.id = 192427
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 192427 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=192427&filter.purchasability=annotated

Embed Link to Results