UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Pepstatin A Pepstatin A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 100 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) 1.82 6.89 -55.77 7 14 -1 226 684.896 22 ↓

Analogs

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Popular Name: Ro-66-1168 Ro-66-1168

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 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) 5.16 -5.09 -57.56 3 8 1 85 602.796 15 ↓

Analogs

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Popular Name: Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate Methyl (2-((R)-(3-chlorophenyl)(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.31 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) 3.97 7.53 -55.45 4 9 1 106 526.098 12 ↓
Ref Reference (pH 7) 2.68 2.53 -111.89 5 9 2 114 527.106 13 ↓
Hi High (pH 8-9.5) 2.68 1.31 -36.19 4 9 1 110 526.098 13 ↓

Analogs

4245610
4245610
32218440
32218440
32218441
32218441
32218442
32218442
32218443
32218443

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Popular Name: Captopril Captopril

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.76 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
AMPB-1-E Aminopeptidase B (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
AMPE-1-E Aminopeptidase A (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
AMPN-1-E Aminopeptidase N (cluster #1 Of 5), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM
THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 48 0.73 Binding ≤ 10μM
DAPE-1-B Succinyl-diaminopimelate Desuccinylase (cluster #1 Of 1), Bacterial Bacteria 3300 0.55 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) -1.09 5.14 -56.41 0 4 -1 60 216.282 3 ↓

Analogs

43773459
43773459
43773460
43773460
43773461
43773461
43773462
43773462

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Popular Name: Aliskiren hemifumarate Aliskiren hemifumarate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7M3D2-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.29 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.31 Binding ≤ 10μM
RENI1-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 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) 4.27 -4.18 -71.76 7 9 1 147 552.777 19 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.23 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 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) 2.27 3.39 -17.85 5 13 0 184 654.827 17 ↓
Mid Mid (pH 6-8) 2.27 3.18 -50.71 6 13 1 188 655.835 17 ↓
Mid Mid (pH 6-8) 2.27 3.02 -50.61 4 13 -1 186 653.819 17 ↓

Analogs

6491423
6491423
11679157
11679157
1532334
1532334

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Popular Name: Enalaprilat Enalaprilat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 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) -1.94 9.43 -69.84 2 7 -1 117 347.391 8 ↓

Analogs

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 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) 3.59 -5.95 -12.74 4 11 0 146 620.813 15 ↓

Parameters Provided:

annotation.name = RENI_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'RENI\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=RENI_HUMAN&filter.purchasability=purchasable

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