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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2S)-N-[(1S)-1-formyl-4-guanidino-butyl]-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidi (2S)-N-[(1S)-1-formyl-4-guanidin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 4100 0.25 Binding ≤ 10μM
PLMN-2-E Plasminogen (cluster #2 Of 2), Eukaryotic Eukaryotes 370 0.30 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 25 0.35 Binding ≤ 10μM
TRY1-3-E Trypsin I (cluster #3 Of 5), Eukaryotic Eukaryotes 19 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLMN_HUMAN P00747 Plasminogen, Human 370 0.30 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 25 0.35 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 19 0.36 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 4100 0.25 Binding ≤ 10μM
PLMN_HUMAN P00747 Plasminogen, Human 370 0.30 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 25 0.35 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 19 0.36 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) -0.47 5.34 -49.83 7 9 1 142 415.518 9 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(3S)-1,2,3,4-te…

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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) 0.82 5.67 -51.24 1 5 -1 72 287.339 2 ↓
Lo Low (pH 4.5-6) 0.82 6.83 -68.24 2 5 0 77 288.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(3S)-1,2,3,4-te…

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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) 0.82 5.69 -55.14 1 5 -1 72 287.339 2 ↓
Lo Low (pH 4.5-6) 0.82 7.09 -52.43 2 5 0 77 288.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(3R)-1,2,3,4-te…

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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) 0.82 5.62 -51.01 1 5 -1 72 287.339 2 ↓
Lo Low (pH 4.5-6) 0.82 6.95 -55.83 2 5 0 77 288.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(3R)-1,2,3,4-te…

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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) 0.82 5.77 -55.15 1 5 -1 72 287.339 2 ↓
Lo Low (pH 4.5-6) 0.82 6.92 -66.75 2 5 0 77 288.347 2 ↓

Analogs

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Popular Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(3R)-3-(dimethylamino)pyrrolidi…

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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) 0.98 5.78 -42.97 2 4 1 37 274.388 2 ↓
Hi High (pH 8-9.5) 0.98 3.38 -8.06 1 4 0 36 273.38 2 ↓
Lo Low (pH 4.5-6) 0.98 7.14 -100.62 3 4 2 41 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(3S)-3-(dimethylamino)pyrrolidi…

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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) 0.98 5.78 -42.92 2 4 1 37 274.388 2 ↓
Hi High (pH 8-9.5) 0.98 3.37 -7.99 1 4 0 36 273.38 2 ↓
Lo Low (pH 4.5-6) 0.98 7.1 -93 3 4 2 41 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(3R)-3-(dimethylamino)pyrrolidi…

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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) 0.98 5.77 -43.96 2 4 1 37 274.388 2 ↓
Hi High (pH 8-9.5) 0.98 3.38 -8.46 1 4 0 36 273.38 2 ↓
Lo Low (pH 4.5-6) 0.98 7.12 -92.82 3 4 2 41 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone [(3S)-3-(dimethylamino)pyrrolidi…

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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) 0.98 5.77 -43.95 2 4 1 37 274.388 2 ↓
Hi High (pH 8-9.5) 0.98 3.36 -8.45 1 4 0 36 273.38 2 ↓
Lo Low (pH 4.5-6) 0.98 7.14 -100.8 3 4 2 41 275.396 2 ↓

Analogs

35876811
35876811

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Popular Name: (2S)-N-methyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N-methyl-1-[(3R)-1,2,3,4-te…

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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) 0.32 3.88 -17.44 2 5 0 61 287.363 2 ↓

Analogs

35876811
35876811

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N-methyl-1-[(3R)-1,2,3,4-te…

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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) 0.32 4.17 -16.46 2 5 0 61 287.363 2 ↓

Parameters Provided:

ring.id = 51980
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 = 51980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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