UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (S)-3-Cyclohexylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (S)-3-Cyclohexylpropyl 1-(3,3-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.35 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) 4.64 12.98 -7.68 0 5 0 64 379.541 9 ↓

Analogs

4073970
4073970
4536598
4536598
8579261
8579261
11592912
11592912
11592913
11592913

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Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
Z50347-2-O Saccharomyces Cerevisiae (cluster #2 Of 3), Other Other 88 0.49 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 200 0.47 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 400 0.45 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 930 0.42 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 5000 0.37 Functional ≤ 10μM
Z80026-2-O AGS (Gastric Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 3600 0.38 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 1500 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 3500 0.38 Functional ≤ 10μM
Z80485-2-O SK-MEL-28 (Melanoma Cells) (cluster #2 Of 6), Other Other 1000 0.42 Functional ≤ 10μM
Z80490-1-O SK-MES-1 (cluster #1 Of 4), Other Other 2700 0.39 Functional ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 530 0.44 Functional ≤ 10μM
Z80653-1-O 9L (Glioma Cells) (cluster #1 Of 2), Other Other 200 0.47 Functional ≤ 10μM
Z80874-4-O CEM (T-cell Leukemia) (cluster #4 Of 7), Other Other 80 0.50 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 2500 0.39 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 930 0.42 Functional ≤ 10μM
Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 1200 0.41 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 533 0.44 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1200 0.41 Functional ≤ 10μM
Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 912 0.42 ADME/T ≤ 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) 0.76 3.22 -17 2 5 0 83 281.352 3 ↓

Analogs

13446278
13446278

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Popular Name: (2S)-1,3-Diphenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (2S)-1,3-Diphenylpropyl 1-(3,3-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.33 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) 5.53 3.47 -8.6 0 5 0 64 449.591 10 ↓

Analogs

38444630
38444630
38444631
38444631

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Popular Name: (S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (S)-3-(Pyridin-3-yl)propyl 1-(3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 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) 2.21 2.36 -12.12 0 6 0 76 360.454 9 ↓
Lo Low (pH 4.5-6) 2.21 2.48 -40.9 1 6 1 77 361.462 9 ↓

Analogs

38444630
38444630
38444631
38444631

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Popular Name: (S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (S)-3-(Pyridin-3-yl)propyl 1-(3,…

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 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) 2.21 2.35 -12.14 0 6 0 76 360.454 9 ↓
Lo Low (pH 4.5-6) 2.21 2.47 -40.96 1 6 1 77 361.462 9 ↓

Analogs

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Popular Name: alfa-oxo[(Phenylmethoxy) carbonyl]-1-piperidine acetic acid methyl ester alfa-oxo[(Phenylmethoxy) carbony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.32 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) 1.88 9.05 -11.92 0 6 0 73 305.33 6 ↓

Analogs

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Popular Name: alfa-oxo[(Phenylmethoxy) carbonyl]-1-piperidine acetic acid methyl ester alfa-oxo[(Phenylmethoxy) carbony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.32 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) 1.88 9.05 -11.98 0 6 0 73 305.33 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.37 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) 2.44 7.29 -11.51 0 5 0 64 311.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.37 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) 2.44 7.29 -11.5 0 5 0 64 311.403 6 ↓

Analogs

39654816
39654816
6584065
6584065

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.39 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) 2.38 6.67 -10.77 0 5 0 64 297.376 5 ↓

Analogs

39654816
39654816
6584065
6584065

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.39 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) 2.38 6.63 -10.67 0 5 0 64 297.376 5 ↓

Analogs

10027147
10027147

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Popular Name: N-phenethyl-1-phenylsulfonyl-piperidine-2-carboxamide N-phenethyl-1-phenylsulfonyl-pip…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 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) 3.06 8.27 -13 1 5 0 66 372.49 6 ↓

Analogs

25426373
25426373
25426377
25426377
10027145
10027145

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Popular Name: N-phenethyl-1-phenylsulfonyl-piperidine-2-carboxamide N-phenethyl-1-phenylsulfonyl-pip…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 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) 3.06 8.22 -13.21 1 5 0 66 372.49 6 ↓

Analogs

3532817
3532817
3532884
3532884
3532885
3532885
25457801
25457801
43484975
43484975

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Popular Name: (2R)-N-benzyl-1-besyl-pipecolinamide (2R)-N-benzyl-1-besyl-pipecolina…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 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) 2.65 7.44 -11.52 1 5 0 66 358.463 5 ↓

Analogs

3532884
3532884
3532885
3532885
25457801
25457801
43484975
43484975
43484976
43484976

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Popular Name: (2S)-N-benzyl-1-besyl-pipecolinamide (2S)-N-benzyl-1-besyl-pipecolina…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 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) 2.65 7.49 -11.45 1 5 0 66 358.463 5 ↓

Analogs

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Popular Name: (2S)-1-(benzenesulfonyl)-N-(3-phenylpropyl)piperidine-2-carboxamide (2S)-1-(benzenesulfonyl)-N-(3-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.32 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) 3.57 9.05 -12.31 1 5 0 66 386.517 7 ↓

Analogs

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Popular Name: (2R)-1-(benzenesulfonyl)-N-(3-phenylpropyl)piperidine-2-carboxamide (2R)-1-(benzenesulfonyl)-N-(3-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.32 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) 3.57 9 -12.39 1 5 0 66 386.517 7 ↓

Analogs

9095354
9095354

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Popular Name: N-(3-phenylpropyl)-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide N-(3-phenylpropyl)-1-(p-tolylsul…

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.27 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 9.16 -19.85 1 5 0 66 386.517 7 ↓

Analogs

9095353
9095353

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Popular Name: N-(3-phenylpropyl)-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide N-(3-phenylpropyl)-1-(p-tolylsul…

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.27 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 8.5 -19.46 1 5 0 66 386.517 7 ↓

Analogs

25425623
25425623
25425626
25425626
26522833
26522833
26522837
26522837
31352459
31352459

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Popular Name: (2S)-1-(benzenesulfonyl)-N-butyl-piperidine-2-carboxamide (2S)-1-(benzenesulfonyl)-N-butyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.34 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) 2.69 6.02 -11.36 1 5 0 66 324.446 6 ↓

Analogs

31352459
31352459
31352461
31352461
25425626
25425626
25425623
25425623
26522833
26522833

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Popular Name: (2R)-1-(benzenesulfonyl)-N-butyl-piperidine-2-carboxamide (2R)-1-(benzenesulfonyl)-N-butyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.34 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) 2.69 5.97 -11.49 1 5 0 66 324.446 6 ↓

Analogs

10368169
10368169

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Popular Name: 3-(4-isopropylphenyl)-1-morpholino-propan-1-one 3-(4-isopropylphenyl)-1-morpholi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.42 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) 3.34 0.44 -7.68 0 3 0 29 261.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-Ethyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (S)-Ethyl 1-(3,3-dimethyl-2-oxop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
Q8QGU2-1-E FK506 Binding Protein 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.41 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) 2.00 8.24 -8.13 0 5 0 64 283.368 6 ↓

Parameters Provided:

target.name = FKB1A-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'FKB1A-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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