UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(1H-indol-3-yl)ethyl 2-(1H-indol-3-yl)ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 2700 0.23 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) 6.63 9.32 -19.71 4 7 0 99 460.578 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-indol-3-yl)ethyl 2-(1H-indol-3-yl)ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 7800 0.20 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) 4.82 6.91 -63.13 7 8 1 127 476.601 13 ↓

Analogs

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Popular Name: 3-[[(2S)-3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)ethoxycarbonylamino]propanoyl]amino]propanoic 3-[[(2S)-3-(1H-indol-3-yl)-2-[2-…

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) 4.49 7.98 -69.9 4 9 -1 139 461.498 11 ↓

Parameters Provided:

ring.id = 148657
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 = 148657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148657&filter.purchasability=annotated

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