UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: hydrazinoBLAHcarbonitrile hydrazinoBLAHcarbonitrile

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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) 2.74 6.73 -7.02 3 4 0 75 250.305 1 ↓

Analogs

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Popular Name: 4-pyridyl 4-pyridyl

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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) 4.16 11.8 -19 0 8 0 93 495.553 8 ↓
Lo Low (pH 4.5-6) 4.16 12.27 -48.82 1 8 1 94 496.561 8 ↓

Analogs

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Popular Name: 4-pyridyl 4-pyridyl

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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) 4.16 11.96 -19.31 0 8 0 93 495.553 8 ↓
Lo Low (pH 4.5-6) 4.16 12.42 -48.05 1 8 1 94 496.561 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.75 9.98 -17.48 0 7 0 80 432.494 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.75 10.17 -17.75 0 7 0 80 432.494 7 ↓

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-[(2,4-dimethoxyphenyl)methyl]-…

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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) 3.85 0 -17.83 1 8 0 91 469.545 6 ↓

Analogs

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Popular Name: 4-(5-methyl-1-BLAHyl-pyrazole-4-carbonyl)-1-phenyl-piperazin-2-one 4-(5-methyl-1-BLAHyl-pyrazole-4-…

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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) 3.10 0.66 -20.51 0 8 0 84 478.556 3 ↓

Analogs

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Popular Name: N,5-dimethyl-N-[(2-methylthiazol-4-yl)methyl]-1-BLAHyl-pyrazole-4-carboxamide N,5-dimethyl-N-[(2-methylthiazol…

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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) 2.47 0.16 -21.31 0 7 0 77 444.564 4 ↓

Analogs

11977483
11977483
12078461
12078461
12078462
12078462

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Popular Name: [(3R)-3-dimethylaminopyrrolidin-1-yl]-[5-(methoxymethyl)-1-BLAHyl-pyrazol-4-yl]methanone [(3R)-3-dimethylaminopyrrolidin-…

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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) 2.31 0.47 -52.88 1 8 1 78 447.563 5 ↓

Analogs

12078461
12078461
12078462
12078462
11977479
11977479

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Popular Name: [(3S)-3-dimethylaminopyrrolidin-1-yl]-[5-(methoxymethyl)-1-BLAHyl-pyrazol-4-yl]methanone [(3S)-3-dimethylaminopyrrolidin-…

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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) 2.31 0.45 -52.86 1 8 1 78 447.563 5 ↓

Analogs

11977736
11977736

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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) 3.56 1.49 -17.02 0 8 0 90 485.588 6 ↓

Analogs

11977728
11977728

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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) 3.56 1.59 -17.33 0 8 0 90 485.588 6 ↓

Analogs

11980003
11980003

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Popular Name: 5-cyclopropyl-N-methyl-N-[[(3R)-1-methyl-3-piperidyl]methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-methyl-N-[[(3R)-…

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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) 3.36 1.29 -47.85 1 7 1 68 471.629 5 ↓

Analogs

11979991
11979991

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Popular Name: 5-cyclopropyl-N-methyl-N-[[(3S)-1-methyl-3-piperidyl]methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-methyl-N-[[(3S)-…

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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) 3.36 1.27 -43.36 1 7 1 68 471.629 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.64 0.49 -15.98 1 8 0 99 417.469 6 ↓

Analogs

11995550
11995550

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Popular Name: 5-cyclopropyl-N-[(1R)-1-isoxazol-3-ylethyl]-N-methyl-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(1R)-1-isoxazol…

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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) 3.23 2.5 -18.26 0 8 0 90 454.534 5 ↓

Analogs

11995549
11995549

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Popular Name: 5-cyclopropyl-N-[(1S)-1-isoxazol-3-ylethyl]-N-methyl-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(1S)-1-isoxazol…

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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) 3.23 2.43 -17.75 0 8 0 90 454.534 5 ↓

Analogs

11996058
11996058

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Popular Name: 5-(methoxymethyl)-N-[[(3S)-1-methyl-3-piperidyl]methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-(methoxymethyl)-N-[[(3S)-1-met…

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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 -0.65 -53.01 2 8 1 86 461.59 6 ↓

Analogs

11996057
11996057

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Popular Name: 5-(methoxymethyl)-N-[[(3R)-1-methyl-3-piperidyl]methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-(methoxymethyl)-N-[[(3R)-1-met…

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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 -0.65 -52.63 2 8 1 86 461.59 6 ↓

Analogs

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Popular Name: 5-cyclopropyl-N-(isoxazol-3-ylmethyl)-N-methyl-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-(isoxazol-3-ylme…

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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) 2.67 2.14 -22.15 0 8 0 90 440.507 5 ↓

Analogs

36144430
36144430
36080423
36080423

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Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA3-1-E Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 8600 0.19 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) 0.27 -0.23 -25.11 5 10 0 147 532.615 6 ↓

Analogs

36144428
36144428

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Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA3-1-E Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 8600 0.19 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) 0.27 -0.37 -21.43 5 10 0 147 532.615 6 ↓

Analogs

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Popular Name: (4-cyclopentylpiperazin-1-yl)-[5-(methoxymethyl)-1-BLAHyl-pyrazol-4-yl]methanone (4-cyclopentylpiperazin-1-yl)-[5…

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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) 3.45 0.02 -52.03 1 8 1 78 487.628 5 ↓

Analogs

12023165
12023165

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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) 3.20 1.77 -17.21 0 8 0 90 459.55 5 ↓

Analogs

12023159
12023159

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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) 3.20 1.74 -16.45 0 8 0 90 459.55 5 ↓

Analogs

12023874
12023874

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Popular Name: 5-cyclopropyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[[(2R)-1-ethylpy…

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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) 3.57 -0.03 -45.68 2 7 1 77 457.602 6 ↓

Analogs

12023865
12023865

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Popular Name: 5-cyclopropyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[[(2S)-1-ethylpy…

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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) 3.57 -0.19 -46.11 2 7 1 77 457.602 6 ↓

Analogs

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Popular Name: methylBLAH methylBLAH

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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) 3.15 6.6 -8.97 2 3 0 44 237.306 0 ↓

Analogs

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Popular Name: 5-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-methyl-N-[(3-methylisoxazol-5-…

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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) 2.76 0.67 -17.49 1 8 0 99 414.469 4 ↓

Analogs

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Popular Name: 5-methyl-N-(thiazol-2-ylmethyl)-1-BLAHyl-pyrazole-4-carboxamide 5-methyl-N-(thiazol-2-ylmethyl)-…

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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) 2.47 -1.82 -16.72 1 7 0 86 416.51 4 ↓

Analogs

12028763
12028763

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-(methoxymethyl)-1-BLAHyl-pyrazole-4-carboxamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 2.01 -3.12 -18.72 1 9 0 100 449.511 6 ↓

Analogs

12028758
12028758

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(methoxymethyl)-1-BLAHyl-pyrazole-4-carboxamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 2.01 -3.05 -18.78 1 9 0 100 449.511 6 ↓

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) 3.52 1.16 -18.61 1 9 0 112 471.517 7 ↓

Analogs

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Popular Name: 5-cyclopropyl-N-[(3-methylisoxazol-5-yl)methyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(3-methylisoxaz…

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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) 3.12 0.48 -17.17 1 8 0 99 440.507 5 ↓

Analogs

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Popular Name: N,5-dimethyl-N-(5-quinolylmethyl)-1-BLAHyl-pyrazole-4-carboxamide N,5-dimethyl-N-(5-quinolylmethyl…

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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) 3.85 1.5 -20.4 0 7 0 77 474.568 4 ↓

Analogs

12030134
12030134

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Popular Name: N-isopropyl-N-(2-methoxyethyl)-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-isopropyl-N-(2-methoxyethyl)-5…

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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) 2.84 1.41 -15.15 0 7 0 73 419.529 6 ↓

Analogs

12030006
12030006

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Popular Name: N-(2-hydroxyethyl)-N-isopropyl-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-(2-hydroxyethyl)-N-isopropyl-5…

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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) 2.23 -0.81 -15.95 1 7 0 84 405.502 5 ↓

Analogs

12030511
12030511

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Popular Name: 5-cyclopropyl-N-[(2R)-2-hydroxybutyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(2R)-2-hydroxyb…

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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) 3.01 -2.81 -15.54 2 7 0 93 417.513 6 ↓

Analogs

12030509
12030509

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Popular Name: 5-cyclopropyl-N-[(2S)-2-hydroxybutyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(2S)-2-hydroxyb…

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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) 3.01 -2.89 -15.58 2 7 0 93 417.513 6 ↓

Analogs

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Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-BLAHyl-pyrazole-4-carboxamide N-[(2,3-dimethoxyphenyl)methyl]-…

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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) 3.63 0.41 -18.33 1 8 0 91 469.545 6 ↓

Analogs

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Popular Name: 5-cyclopropyl-N-[2-(6-methyl-2-pyridyl)ethyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[2-(6-methyl-2-p…

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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) 3.47 -0.91 -19.67 1 7 0 86 464.573 6 ↓

Analogs

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Popular Name: N,5-dimethyl-N-(thiazol-2-ylmethyl)-1-BLAHyl-pyrazole-4-carboxamide N,5-dimethyl-N-(thiazol-2-ylmeth…

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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) 2.25 -0.01 -17.27 0 7 0 77 430.537 4 ↓

Analogs

12041436
12041436

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Popular Name: 5-cyclopropyl-N-[(1S)-1-methyl-2-(3-pyridyl)ethyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(1S)-1-methyl-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) 3.68 -0.11 -19.06 1 7 0 86 464.573 6 ↓

Analogs

12041434
12041434

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Popular Name: 5-cyclopropyl-N-[(1R)-1-methyl-2-(3-pyridyl)ethyl]-1-BLAHyl-pyrazole-4-carboxamide 5-cyclopropyl-N-[(1R)-1-methyl-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) 3.68 -0.07 -19.66 1 7 0 86 464.573 6 ↓

Analogs

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Popular Name: N-(2-acetamidoethyl)-5-(methoxymethyl)-1-BLAHyl-pyrazole-4-carboxamide N-(2-acetamidoethyl)-5-(methoxym…

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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) 1.53 -3.21 -22.86 2 9 0 111 434.5 7 ↓

Analogs

11970372
11970372
11881870
11881870

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Popular Name: N-(2-methoxyethyl)-5-(methoxymethyl)-N-methyl-1-BLAHyl-pyrazole-4-carboxamide N-(2-methoxyethyl)-5-(methoxymet…

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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) 2.14 0.34 -17.55 0 8 0 82 421.501 7 ↓

Analogs

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Popular Name: N-(hydroxy-tetramethoxy-BLAHyl)acetamide N-(hydroxy-tetramethoxy-BLAHyl)a…

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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) 1.75 5.55 -15.63 2 7 0 86 387.432 5 ↓

Analogs

34026068
34026068
34026069
34026069
3966263
3966263
3966059
3966059

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Popular Name: N-(hydroxy-tetramethoxy-BLAHyl)acetamide N-(hydroxy-tetramethoxy-BLAHyl)a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.33 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 370 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.33 Functional ≤ 10μM
Z81054 Z81054 SF-268 (Glioblastoma Cells) 370 0.32 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) 1.75 5.27 -18.92 2 7 0 86 387.432 5 ↓

Analogs

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Popular Name: N-[(6S,7R)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6S,7R)-6-hydroxy-1,2,3,10-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) 0.84 4.95 -21.75 2 8 0 103 415.442 5 ↓

Analogs

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Popular Name: N-[(6S,7S)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6S,7S)-6-hydroxy-1,2,3,10-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) 0.84 4.48 -22.96 2 8 0 103 415.442 5 ↓

Parameters Provided:

ring.id = 17779
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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