UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]p N-[(8S,9S,13S,14S)-2-methoxy-13-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 220 0.39 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 300 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 220 0.39 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 300 0.38 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) 4.36 8.91 -8.61 1 3 0 38 325.452 2 ↓

Analogs

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Popular Name: (6R,8S,9S,13S,14S)-13-methyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren (6R,8S,9S,13S,14S)-13-methyl-17-…

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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) 3.42 5.16 -4.49 2 2 0 40 284.399 0 ↓

Analogs

38465390
38465390
38465391
38465391

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Popular Name: (7R,8S,9S,13S,14S,17E)-17-[2-(2-dimethylaminoethyloxy)ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16 (7R,8S,9S,13S,14S,17E)-17-[2-(2-…

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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) 4.77 11.03 -34.67 2 3 1 34 384.584 5 ↓

Analogs

40786647
40786647
40786649
40786649
40786744
40786744
40786746
40786746

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Popular Name: (8S,9S,13S,14S,17E)-17-butylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthr (8S,9S,13S,14S,17E)-17-butyliden…

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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) 6.21 10.8 -3.18 1 1 0 20 310.481 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S,9S,13S,14S)-13-methyl-17-methylene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren (7R,8S,9S,13S,14S)-13-methyl-17-…

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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) 3.49 5.28 -5.18 2 2 0 40 284.399 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a (8S,9S,13S,14S,17E)-17-ethyliden…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 720 0.37 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 1940 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 720 0.37 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1940 0.35 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 9.46 -3.4 2 2 0 35 311.469 1 ↓

Parameters Provided:

ring.id = 4917
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 = 4917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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