UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26151796
26151796
26151808
26151808

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Popular Name: [(2-chlorophenyl)-dimethyl-BLAHyl]-cyclopropyl-methanone [(2-chlorophenyl)-dimethyl-BLAHy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 15.7 0.35 Functional ≤ 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) 3.28 11.21 -15.74 0 6 0 63 453.999 2 ↓
Lo Low (pH 4.5-6) 3.28 12.02 -38.87 1 6 1 65 455.007 2 ↓

Analogs

26151796
26151796
26151808
26151808

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Popular Name: [(2-chlorophenyl)-dimethyl-BLAHyl]-cyclopropyl-methanone [(2-chlorophenyl)-dimethyl-BLAHy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 15.7 0.35 Functional ≤ 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) 3.28 11.04 -16.24 0 6 0 63 453.999 2 ↓
Lo Low (pH 4.5-6) 3.28 11.84 -37.71 1 6 1 65 455.007 2 ↓

Analogs

3188117
3188117

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Popular Name: benzoic-acid-[(3S)-7-bromo-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]-ester benzoic-acid-[(3S)-7-bromo-5-(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) 5.21 5.91 -11.25 1 5 0 71 469.722 4 ↓
Ref Reference (pH 7) 5.03 8.59 -13.42 1 5 0 68 469.722 4 ↓

Analogs

3188117
3188117

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Popular Name: benzoic-acid-[(3R)-7-bromo-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]-ester benzoic-acid-[(3R)-7-bromo-5-(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) 5.21 5.8 -11.3 1 5 0 71 469.722 4 ↓
Ref Reference (pH 7) 5.03 8.48 -13.56 1 5 0 68 469.722 4 ↓

Analogs

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Popular Name: 1-[4-[(1R)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-hydroxy-2-methyl-propan-1- 1-[4-[(1R)-2-[(2-chlorophenyl)-d…

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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) 3.73 9.58 -19.28 2 7 0 101 535.069 6 ↓

Analogs

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Popular Name: 1-[4-[(1R)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-hydroxy-2-methyl-propan-1- 1-[4-[(1R)-2-[(2-chlorophenyl)-d…

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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) 3.73 9.62 -19.31 2 7 0 101 535.069 6 ↓

Analogs

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Popular Name: 1-[4-[(1S)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-hydroxy-2-methyl-propan-1- 1-[4-[(1S)-2-[(2-chlorophenyl)-d…

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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) 3.73 9.57 -19.45 2 7 0 101 535.069 6 ↓

Analogs

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Popular Name: (1R)-1-[4-[(1R)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-methyl-propane-1,2-di (1R)-1-[4-[(1R)-2-[(2-chlorophen…

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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) 3.39 7.94 -18.16 3 7 0 104 537.085 6 ↓

Analogs

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Popular Name: (1R)-1-[4-[(1S)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-methyl-propane-1,2-di (1R)-1-[4-[(1S)-2-[(2-chlorophen…

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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) 3.39 7.22 -18.45 3 7 0 104 537.085 6 ↓

Analogs

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Popular Name: (3S)-5-(2-furyl)-N-methyl-3-thiazol-5-yl-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3S)-5-(2-furyl)-N-methyl-3-thia…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 8600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 8600 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) 2.14 3.28 -12.87 1 6 0 76 323.381 3 ↓

Analogs

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Popular Name: (3R)-5-(2-furyl)-N-methyl-3-thiazol-5-yl-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3R)-5-(2-furyl)-N-methyl-3-thia…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 8600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 8600 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) 2.14 3.24 -12.84 1 6 0 76 323.381 3 ↓

Analogs

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Popular Name: (3S)-N-methyl-5-oxazol-2-yl-3-(2-thienyl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3S)-N-methyl-5-oxazol-2-yl-3-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 7700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 7700 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) 2.14 2.27 -13.85 1 6 0 76 323.381 3 ↓

Analogs

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Popular Name: (3R)-N-methyl-5-oxazol-2-yl-3-(2-thienyl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3R)-N-methyl-5-oxazol-2-yl-3-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 7700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 7700 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) 2.14 2.25 -13.78 1 6 0 76 323.381 3 ↓

Analogs

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Popular Name: (3S)-5-isothiazol-5-yl-N-methyl-3-(2-thienyl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3S)-5-isothiazol-5-yl-N-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 1100 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 1100 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) 2.98 4.37 -11.19 1 5 0 63 339.449 3 ↓

Analogs

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Popular Name: (3R)-5-isothiazol-5-yl-N-methyl-3-(2-thienyl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3R)-5-isothiazol-5-yl-N-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 1100 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 1100 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) 2.98 4.36 -11.17 1 5 0 63 339.449 3 ↓

Analogs

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Popular Name: iodo(methyl)BLAH iodo(methyl)BLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 4.4 0.62 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 4.4 0.62 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 4.4 0.62 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 4.4 0.62 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 4.4 0.62 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 4.4 0.62 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) 2.42 9.8 -10.41 0 5 0 49 363.162 0 ↓
Lo Low (pH 4.5-6) 2.42 10.26 -41.91 1 5 1 50 364.17 0 ↓

Analogs

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Popular Name: methyl(trifluoromethyl)BLAH methyl(trifluoromethyl)BLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 18 0.49 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 18 0.49 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 18 0.49 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 18 0.49 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 18 0.49 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 18 0.49 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) 2.23 9.72 -11.47 0 5 0 49 305.263 1 ↓
Lo Low (pH 4.5-6) 2.23 10.19 -44.56 1 5 1 50 306.271 1 ↓

Analogs

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Popular Name: (3S)-5-(2-furyl)-3-isothiazol-5-yl-N-methyl-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3S)-5-(2-furyl)-3-isothiazol-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 8700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 8700 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) 2.34 3.56 -12.72 1 6 0 76 323.381 3 ↓
Lo Low (pH 4.5-6) 2.34 4.44 -38.72 2 6 1 77 324.389 3 ↓

Analogs

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Popular Name: (3R)-5-(2-furyl)-3-isothiazol-5-yl-N-methyl-3H-pyrido[2,3-e][1,4]diazepin-2-amine (3R)-5-(2-furyl)-3-isothiazol-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-1-B Glutamate Racemase (cluster #1 Of 2), Bacterial Bacteria 8700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURI_HELPJ Q9ZLT0 Glutamate Racemase, Helpj 8700 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) 2.34 3.56 -12.73 1 6 0 76 323.381 3 ↓
Lo Low (pH 4.5-6) 2.34 4.43 -38.6 2 6 1 77 324.389 3 ↓

Analogs

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Popular Name: 7-chloro-5-(2-chlorophenyl)-N-[(1S)-2,2-dimethoxy-1-methyl-ethyl]-3H-1,4-benzodiazepin-2-amine 7-chloro-5-(2-chlorophenyl)-N-[(…

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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) 4.00 7.47 -8.91 1 5 0 55 406.313 6 ↓
Lo Low (pH 4.5-6) 4.00 8.52 -32.82 2 5 1 57 407.321 6 ↓

Analogs

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Popular Name: 7-chloro-5-(2-chlorophenyl)-N-[(1R)-2,2-dimethoxy-1-methyl-ethyl]-3H-1,4-benzodiazepin-2-amine 7-chloro-5-(2-chlorophenyl)-N-[(…

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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) 4.00 7.54 -7.38 1 5 0 55 406.313 6 ↓
Lo Low (pH 4.5-6) 4.00 8.47 -33.5 2 5 1 57 407.321 6 ↓

Parameters Provided:

ring.id = 89519
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 = 89519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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