UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 3.19 7.88 -26.88 4 11 0 166 478.461 9 ↓

Analogs

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Popular Name: 5-chloro-N-[3-[(5-chloro-2-methylsulfonyl-benzoyl)amino]phenyl]-2-methylsulfonyl-benzamide 5-chloro-N-[3-[(5-chloro-2-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 1020 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_RAT P10111 Cyclophilin A, Rat 1020 0.25 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) 3.52 6.46 -21.31 2 8 0 126 541.434 6 ↓

Analogs

43476804
43476804
43479541
43479541
43479681
43479681

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Popular Name: N-(5-benzamido-2-methyl-phenyl)-3-chloro-4-hydroxy-benzamide N-(5-benzamido-2-methyl-phenyl)-…

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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) 4.48 7.12 -15.75 3 5 0 78 380.831 4 ↓
Hi High (pH 8-9.5) 4.48 7.89 -44.51 2 5 -1 81 379.823 4 ↓

Analogs

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Popular Name: N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,5-dichloro-2-methoxy-benzamide N-[3-[(4-tert-butylbenzoyl)amino…

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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) 7.22 12.37 -12.42 2 5 0 67 471.384 6 ↓

Analogs

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Popular Name: N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,5-dichloro-4-methoxy-benzamide N-[3-[(4-tert-butylbenzoyl)amino…

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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) 6.67 11.36 -12.23 2 5 0 67 471.384 6 ↓

Analogs

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Popular Name: N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-2,3,5,6-tetrafluoro-4-methoxy-benzamide N-[3-[(4-tert-butylbenzoyl)amino…

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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) 5.82 10.34 -12.5 2 5 0 67 474.454 6 ↓

Analogs

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Popular Name: 5-bromo-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-2-methoxy-3-methyl-benzamide 5-bromo-N-[3-[(4-tert-butylbenzo…

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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) 7.12 12.58 -12.12 2 5 0 67 495.417 6 ↓

Analogs

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Popular Name: N-(5-benzamido-2-methyl-phenyl)-3-(methanesulfonamido)benzamide N-(5-benzamido-2-methyl-phenyl)-…

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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) 3.30 6.17 -48.99 2 7 -1 106 422.486 6 ↓
Lo Low (pH 4.5-6) 3.30 6.13 -19.84 3 7 0 104 423.494 6 ↓

Analogs

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Popular Name: N-(5-benzamido-2-methyl-phenyl)-4-(methanesulfonamido)benzamide N-(5-benzamido-2-methyl-phenyl)-…

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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) 3.33 6.18 -47.81 2 7 -1 106 422.486 6 ↓
Lo Low (pH 4.5-6) 3.33 6 -20.07 3 7 0 104 423.494 6 ↓

Analogs

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Popular Name: N-(3-benzamidophenyl)-2,4-dimethoxy-benzamide N-(3-benzamidophenyl)-2,4-dimeth…

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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) 4.28 8.28 -18.32 2 6 0 77 376.412 6 ↓

Analogs

10773901
10773901

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Popular Name: N-(3-benzamidophenyl)-2-methoxy-3-methyl-benzamide N-(3-benzamidophenyl)-2-methoxy-…

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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) 4.65 9.62 -15.28 2 5 0 67 360.413 5 ↓

Analogs

4733332
4733332

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Popular Name: N-(3-benzamidophenyl)-4-cyano-2-fluoro-benzamide N-(3-benzamidophenyl)-4-cyano-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) 3.54 8.97 -18.86 2 5 0 82 359.36 4 ↓

Analogs

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Popular Name: 3-chloro-N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-methyl-benzamide 3-chloro-N-[3-[(2,4-dichlorobenz…

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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) 6.03 -0.43 -13.95 2 4 0 58 433.722 4 ↓

Analogs

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Popular Name: 4-methyl-N-[2-methyl-5-[(4-sulfamoylbenzoyl)amino]phenyl]benzamide 4-methyl-N-[2-methyl-5-[(4-sulfa…

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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) 3.24 5.01 -19.91 4 7 0 118 423.494 5 ↓

Analogs

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Popular Name: N-(3-benzamido-2-methyl-phenyl)-4-[(E)-methoxyiminomethyl]benzamide N-(3-benzamido-2-methyl-phenyl)-…

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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) 3.87 9.69 -19.86 2 6 0 80 387.439 6 ↓

Analogs

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Popular Name: N-(3-benzamido-2-methyl-phenyl)-2-methyl-5-methylsulfanyl-benzamide N-(3-benzamido-2-methyl-phenyl)-…

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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) 4.88 11.34 -14.27 2 4 0 58 390.508 5 ↓

Analogs

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Popular Name: N-(3-benzamido-2-methyl-phenyl)-4-[(S)-methylsulfinyl]benzamide N-(3-benzamido-2-methyl-phenyl)-…

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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) 2.91 8.18 -23.04 2 5 0 75 392.48 5 ↓

Analogs

43564648
43564648

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Popular Name: N-(5-benzamido-2-methyl-phenyl)-4-chloro-2-methoxy-benzamide N-(5-benzamido-2-methyl-phenyl)-…

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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) 5.31 10.35 -15.24 2 5 0 67 394.858 5 ↓

Analogs

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Popular Name: 3-chloro-N-[3-[(4-fluorobenzoyl)amino]phenyl]benzamide 3-chloro-N-[3-[(4-fluorobenzoyl)…

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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) 4.51 9.1 -11.89 2 4 0 58 368.795 4 ↓

Analogs

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Popular Name: N-(3-benzamidophenyl)-5-methoxy-2-nitro-benzamide N-(3-benzamidophenyl)-5-methoxy-…

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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) 3.64 9.06 -19.45 2 8 0 113 391.383 6 ↓

Parameters Provided:

ring.id = 11366
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 = 11366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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