UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,7-dichloro-5,10-bis(2-diethylaminoethyl)indolo[3,2-b]quinolin-11-one 3,7-dichloro-5,10-bis(2-diethyla…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 334 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 334 0.27 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) 5.51 17.16 -85.18 2 5 2 36 503.518 10 ↓
Hi High (pH 8-9.5) 5.51 15.12 -47.36 1 5 1 35 502.51 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,10-bis(2-diethylaminoethyl)indolo[3,2-b]quinolin-11-one 5,10-bis(2-diethylaminoethyl)ind…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 267 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 267 0.29 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) 4.20 16.14 -85.64 2 5 2 36 434.628 10 ↓
Hi High (pH 8-9.5) 4.20 14.11 -55.4 1 5 1 35 433.62 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5,10-bis(2-diethylaminoethyl)indolo[3,2-b]quinolin-11-one 3-chloro-5,10-bis(2-diethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 202 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 202 0.28 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) 4.86 16.64 -84.93 2 5 2 36 469.073 10 ↓
Hi High (pH 8-9.5) 4.86 14.55 -51.75 1 5 1 35 468.065 10 ↓

Parameters Provided:

ring.id = 369648
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 = 369648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=369648&filter.purchasability=annotated

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