UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36770671
36770671

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Popular Name: (3Z)-3-(5-hydroxyindan-1-ylidene)indolin-2-one (3Z)-3-(5-hydroxyindan-1-ylidene…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 6 0.58 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 8000 0.36 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 8000 0.36 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 8000 0.36 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 6 0.58 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) 2.96 5.3 -11.96 2 3 0 53 263.296 0 ↓

Analogs

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Popular Name: (3E)-3-indan-1-ylidenepropan-1-amine (3E)-3-indan-1-ylidenepropan-1-a…

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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) 1.51 5.77 -46.32 3 1 1 28 174.267 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.74 5.7 -7.6 1 3 0 47 232.279 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.74 5.45 -7.89 1 3 0 47 232.279 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.74 5.69 -7.65 1 3 0 47 232.279 3 ↓

Analogs

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Popular Name: (2E)-2-(4-methylindan-1-ylidene)acetic (2E)-2-(4-methylindan-1-ylidene)…

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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) 2.08 7.95 -54.32 0 2 -1 40 187.218 1 ↓
Mid Mid (pH 6-8) 2.08 6.11 -5.75 1 2 0 37 188.226 1 ↓

Analogs

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Popular Name: (2E)-2-(6-fluoroindan-1-ylidene)acetic (2E)-2-(6-fluoroindan-1-ylidene)…

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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) 1.82 7.57 -49.18 0 2 -1 40 191.181 1 ↓
Lo Low (pH 4.5-6) 1.82 5.55 -5.97 1 2 0 37 192.189 1 ↓

Analogs

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Popular Name: (2E)-2-(4-fluoroindan-1-ylidene)acetic (2E)-2-(4-fluoroindan-1-ylidene)…

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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) 1.79 7.57 -47.38 0 2 -1 40 191.181 1 ↓
Lo Low (pH 4.5-6) 1.79 5.55 -6.54 1 2 0 37 192.189 1 ↓

Analogs

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Popular Name: (2E)-2-(3,3-dimethylindan-1-ylidene)acetic (2E)-2-(3,3-dimethylindan-1-ylid…

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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) 2.65 8.6 -51.84 0 2 -1 40 201.245 1 ↓
Lo Low (pH 4.5-6) 2.65 6.59 -5.63 1 2 0 37 202.253 1 ↓

Analogs

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Popular Name: (2E)-2-(4-methoxyindan-1-ylidene)acetic (2E)-2-(4-methoxyindan-1-ylidene…

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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) 1.69 6.8 -50.32 0 3 -1 49 203.217 2 ↓
Lo Low (pH 4.5-6) 1.69 4.78 -7.17 1 3 0 47 204.225 2 ↓

Analogs

36173562
36173562

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Popular Name: (2E)-2-(5-methoxyindan-1-ylidene)acetic (2E)-2-(5-methoxyindan-1-ylidene…

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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) 1.71 6.81 -50.06 0 3 -1 49 203.217 2 ↓
Lo Low (pH 4.5-6) 1.71 4.76 -6.71 1 3 0 47 204.225 2 ↓

Analogs

41214497
41214497

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Popular Name: (2E)-2-[(3R)-6-fluoro-3-methyl-indan-1-ylidene]acetic (2E)-2-[(3R)-6-fluoro-3-methyl-i…

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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) 2.14 8.17 -49.41 0 2 -1 40 205.208 1 ↓
Lo Low (pH 4.5-6) 2.14 6.15 -5.64 1 2 0 37 206.216 1 ↓

Analogs

41214496
41214496

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Popular Name: (2E)-2-[(3S)-6-fluoro-3-methyl-indan-1-ylidene]acetic (2E)-2-[(3S)-6-fluoro-3-methyl-i…

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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) 2.14 8.17 -49.37 0 2 -1 40 205.208 1 ↓
Lo Low (pH 4.5-6) 2.14 6.15 -5.65 1 2 0 37 206.216 1 ↓

Analogs

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Popular Name: (2E)-2-(4-chloroindan-1-ylidene)acetic (2E)-2-(4-chloroindan-1-ylidene)…

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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) 2.31 8.01 -47.34 0 2 -1 40 207.636 1 ↓

Parameters Provided:

ring.id = 73803
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 = 73803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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