UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1D-myo-inositol 1,3,4-trisphosphate 1D-myo-inositol 1,3,4-trisphosphate

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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

Analogs

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Popular Name: Eprosartan Mesylate Eprosartan Mesylate

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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

Analogs

22012961
22012961

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Popular Name: ACETALDEHYDE ACETALDEHYDE

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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) 0.60 4.32 -11.21 0 3 0 43 156.181 3 ↓

Analogs

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Popular Name: ACETALDEHYDE ACETALDEHYDE

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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) 0.60 4.32 -12.66 0 3 0 43 156.181 3 ↓

Analogs

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Popular Name: ACETALDEHYDE ACETALDEHYDE

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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) 0.60 4.19 -14.09 0 3 0 43 156.181 3 ↓

Analogs

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Popular Name: CHROMAFENOZIDE CHROMAFENOZIDE

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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) 4.09 11.57 -11.63 1 5 0 59 394.515 4 ↓

Analogs

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Popular Name: CYLINDROSPERMOPSIN CYLINDROSPERMOPSIN

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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) -3.66 -2.48 -64.16 5 12 0 182 415.428 4 ↓
Hi High (pH 8-9.5) -3.21 -3.43 -68.08 4 12 -1 185 414.42 4 ↓

Analogs

1567835
1567835

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Popular Name: 1-AMINO-3- -2-PROPANOL 1-AMINO-3- -2-PROPANOL

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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) 1.64 2.1 -51.06 5 4 1 73 257.313 4 ↓
Hi High (pH 8-9.5) 1.64 1.72 -10.39 4 4 0 71 256.305 4 ↓

Analogs

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Popular Name: dihydroxyethyldithiocarbamate dihydroxyethyldithiocarbamate

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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) 0.47 -1.91 -37.01 2 3 -1 44 152.22 2 ↓

Analogs

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Popular Name: dihydroxyethyldithiocarbamate dihydroxyethyldithiocarbamate

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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) 0.47 -1.91 -37.02 2 3 -1 44 152.22 2 ↓

Analogs

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Popular Name: Benzimidazoline,2-isopropylidene-1,3-dimethyl- Benzimidazoline,2-isopropylidene…

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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 8.03 -5.48 0 2 0 10 188.274 0 ↓

Analogs

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Popular Name: 4-Phosphonomethyl-l-phenylalanine 4-Phosphonomethyl-l-phenylalanine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 3300 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 3300 0.45 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) -2.52 1.94 -67.91 4 6 -1 128 258.19 5 ↓

Analogs

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Popular Name: RANOLAZINE RANOLAZINE

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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

Analogs

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Popular Name: RANOLAZINE RANOLAZINE

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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

Analogs

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Popular Name: 1,3-DIPHENYL-2-METHYLPROPANE 1,3-DIPHENYL-2-METHYLPROPANE

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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) 4.67 10.77 -2.96 0 0 0 0 210.32 4 ↓

Analogs

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Popular Name: Phosphonium,tributyl -,chloride Phosphonium,tributyl -,chloride

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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) 1.88 11.36 -41.1 0 2 0 40 260.358 11 ↓

Analogs

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Popular Name: 2,3,5-Trichlorophenyl-4-nitrophenylether 2,3,5-Trichlorophenyl-4-nitrophe…

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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) 5.54 9.56 -5.26 0 4 0 55 318.543 3 ↓

Analogs

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Popular Name: Inositol 1,3,4-trisphosphate Inositol 1,3,4-trisphosphate

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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) -4.71 -8.23 -495.03 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.09 -636.76 3 15 -6 278 414.045 6 ↓
Mid Mid (pH 6-8) -4.71 -8.24 -452.98 4 15 -5 275 415.053 6 ↓

Analogs

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Popular Name: 2-methylpiperazine 2-methylpiperazine

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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
Hi High (pH 8-9.5) -0.28 -0.62 -33.47 3 2 1 29 101.173 0 ↓

Analogs

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Popular Name: 2-methylpiperazine 2-methylpiperazine

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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
Hi High (pH 8-9.5) -0.28 -0.61 -32.58 3 2 1 29 101.173 0 ↓

Analogs

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Popular Name: KN-93 KN-93

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.26 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.26 Binding ≤ 10μM
KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 8400 0.21 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.26 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 9800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCC2A_MOUSE P11798 CaM Kinase II Alpha, Mouse 370 0.26 Binding ≤ 1μM
KCC2B_MOUSE P28652 CaM Kinase II Beta, Mouse 370 0.26 Binding ≤ 1μM
KCC2G_MOUSE Q923T9 CaM Kinase II Gamma, Mouse 370 0.26 Binding ≤ 1μM
KCC2A_RAT P11275 CaM Kinase II Alpha, Rat 8400 0.21 Binding ≤ 10μM
KCC2A_MOUSE P11798 CaM Kinase II Alpha, Mouse 370 0.26 Binding ≤ 10μM
KCC2B_RAT P08413 CaM Kinase II Beta, Rat 8400 0.21 Binding ≤ 10μM
KCC2B_MOUSE P28652 CaM Kinase II Beta, Mouse 370 0.26 Binding ≤ 10μM
KCC2D_RAT P15791 CaM Kinase II Delta, Rat 8400 0.21 Binding ≤ 10μM
KCC2G_RAT P11730 CaM Kinase II Gamma, Rat 8400 0.21 Binding ≤ 10μM
KCC2G_MOUSE Q923T9 CaM Kinase II Gamma, Mouse 370 0.26 Binding ≤ 10μM
MYLK_CHICK P11799 Myosin Light Chain Kinase, Smooth Muscle, Chick 9800 0.21 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

Analogs

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Popular Name: 3- -5-(2,5-dihydro-4-methyl-2-morpholin-1-ylidene-onium-thien-5-ylidene-1,2-dioxo-cyclopenten-4-olate 3- -5-(2,5-dihydro-4-methyl-2-mo…

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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) -0.58 7.11 -41.51 0 7 0 82 458.561 2 ↓

Analogs

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Popular Name: AG 494 AG 494

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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) 2.52 6.87 -9.82 2 5 0 85 280.283 3 ↓

Analogs

4862976
4862976

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Popular Name: Ethyliminum Ethyliminum

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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) -1.04 -3.37 -70.63 3 8 1 100 255.254 3 ↓
Mid Mid (pH 6-8) -1.04 -5.69 -16.75 2 8 0 99 254.246 3 ↓
Lo Low (pH 4.5-6) -1.04 -1.07 -168.55 4 8 2 101 256.262 3 ↓

Analogs

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Popular Name: 1-[ -3-AZIDO-2-HYDROXYCYCLOPENTYL]-2,4 -PYRIMIDINEDIONE 1-[ -3-AZIDO-2-HYDROXYCYCLOPENTY…

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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) -0.50 -2.99 -14.16 2 8 0 125 237.219 2 ↓

Analogs

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Popular Name: N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide N-(4-((5-(3-(2-Aminoethyl)-1H-in…

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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

Analogs

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Popular Name: 2-FLUORO-3-OXO-3-PHENYLPROPIONICACIDETHYLESTER 2-FLUORO-3-OXO-3-PHENYLPROPIONIC…

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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

Analogs

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Popular Name: Sucrose acetate isobutyrate Sucrose acetate isobutyrate

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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) -1.96 -9.65 -18.53 7 13 0 213 454.425 9 ↓

Analogs

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Popular Name: Delavirdine Delavirdine

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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

Analogs

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Popular Name: 10-Desmethoxystreptonigrin 10-Desmethoxystreptonigrin

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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
Mid Mid (pH 6-8) 1.53 2.84 -56.8 4 11 -1 189 475.437 5 ↓

Analogs

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Popular Name: (R,R)-Methyl-DuPhos (R,R)-Methyl-DuPhos

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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) 3.13 12.35 -92.9 0 0 2 0 308.386 2 ↓
Hi High (pH 8-9.5) 3.13 11.59 -4.7 0 0 0 0 306.37 2 ↓
Mid Mid (pH 6-8) 3.13 11.9 -29.86 0 0 1 0 307.378 2 ↓

Analogs

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Popular Name: 5-(t-butyl)-6h-1,3,4-triadiazine hydrochloride 5-(t-butyl)-6h-1,3,4-triadiazine…

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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) 0.56 2.73 -10.49 3 4 0 63 186.284 2 ↓
Hi High (pH 8-9.5) 1.39 2.82 -5.56 3 4 0 63 186.284 1 ↓
Lo Low (pH 4.5-6) 0.56 2.93 -26.9 4 4 1 64 187.292 2 ↓

Analogs

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Popular Name: 2-bis phosphoryl-N-[ methylideneamino]acetamide 2-bis phosphoryl-N-[ methylidene…

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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) 4.67 10.81 -126.13 1 9 -2 150 506.238 7 ↓
Mid Mid (pH 6-8) 4.67 9.72 -40.78 2 9 -1 148 507.246 7 ↓

Analogs

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Popular Name: (2,4-Difluorophenyl)(piperidin-4-yl)methanone oxime hydrochloride (2,4-Difluorophenyl)(piperidin-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) 1.99 3.53 -53.06 3 3 1 49 241.261 2 ↓
Ref Reference (pH 7) 1.99 3.84 -43.83 3 3 1 49 241.261 2 ↓

Analogs

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Popular Name: 8-AZAXANTHIN 8-AZAXANTHIN

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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) -0.77 -4.96 -33.74 2 7 -1 110 152.093 0 ↓
Ref Reference (pH 7) -0.77 -5.01 -31.2 2 7 -1 110 152.093 0 ↓
Mid Mid (pH 6-8) -0.77 -6.06 -35.4 2 7 -1 110 152.093 0 ↓

Analogs

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Popular Name: 8 -HHXTRE 8 -HHXTRE

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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) 4.21 8.93 -46.3 1 3 -1 60 265.373 11 ↓
Lo Low (pH 4.5-6) 4.21 6.96 -7.32 2 3 0 58 266.381 11 ↓

Analogs

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Popular Name: 5-Pyridin-4-yl-4H-[1,2,4]triazole-3-thiol 5-Pyridin-4-yl-4H-[1,2,4]triazol…

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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) 0.18 3.06 -4.59 0 4 0 52 176.204 1 ↓
Mid Mid (pH 6-8) 0.93 3.63 -40.54 1 4 -1 54 177.212 1 ↓
Mid Mid (pH 6-8) 0.93 3.73 -28.06 2 4 0 56 178.22 1 ↓

Analogs

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Popular Name: HYDROXYETHYLAMINOMETHYL-p-AMINOPHENOLHCL HYDROXYETHYLAMINOMETHYL-p-AMINOP…

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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) 0.79 -2 -4.45 4 4 0 70 182.223 3 ↓

Analogs

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Popular Name: ADENOSINE-8-14C5'-MONOPHOSPHATEDIAMMONIUMSALT ADENOSINE-8-14C5'-MONOPHOSPHATED…

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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) -2.49 -2.6 -135.27 4 12 -2 192 331.181 3 ↓
Lo Low (pH 4.5-6) -2.49 -3.75 -48.16 5 12 -1 189 332.189 3 ↓

Analogs

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Popular Name: Benzoicacid,4-((((2-methyl-4-oxo-3 - Benzoicacid,4-((((2-methyl-4-oxo…

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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) 4.40 11.47 -59.29 0 8 -1 112 410.413 5 ↓
Lo Low (pH 4.5-6) 4.40 11.82 -77.41 1 8 0 114 411.421 5 ↓

Analogs

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Popular Name: 3-chloro-4-methyl-5H-furan-2-one 3-chloro-4-methyl-5H-furan-2-one

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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) 0.04 3.75 -10.4 0 2 0 26 132.546 0 ↓

Analogs

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Popular Name: 2-Amino-1H-imidazole-5-carbaldehyde 2-Amino-1H-imidazole-5-carbaldehyde

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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) -0.24 1.78 -34.44 4 4 1 73 112.112 1 ↓
Mid Mid (pH 6-8) -0.24 1.33 -16.12 3 4 0 72 111.104 1 ↓

Analogs

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Popular Name: Darifenacinhydrobromide Darifenacinhydrobromide

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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) 0.44 13.64 -43.32 1 4 1 41 425.552 7 ↓

Analogs

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Popular Name: 3-[(1-phenyl-1H-tetrazol-5-yl)thio]propanoic acid 3-[(1-phenyl-1H-tetrazol-5-yl)th…

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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

Analogs

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Popular Name: Cilnidipine Cilnidipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.23 Functional ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 5620 0.20 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1600 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80175 Z80175 IMR-32 (Neuroblastoma Cells) 1600 0.23 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 5620 0.20 Functional ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 1.1 0.35 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 1.1 0.35 Functional ≤ 10μM
CAC1S_RAT Q02485 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat 1.1 0.35 Functional ≤ 10μM
CAC1B_HUMAN Q00975 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Human 1600 0.23 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) 5.72 14.86 -19.33 1 9 0 120 492.528 12 ↓

Analogs

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Popular Name: Cilnidipine Cilnidipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.23 Functional ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 5620 0.20 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1600 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80175 Z80175 IMR-32 (Neuroblastoma Cells) 1600 0.23 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 5620 0.20 Functional ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 1.1 0.35 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 1.1 0.35 Functional ≤ 10μM
CAC1S_RAT Q02485 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat 1.1 0.35 Functional ≤ 10μM
CAC1B_HUMAN Q00975 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Human 1600 0.23 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) 5.72 14.87 -18.72 1 9 0 120 492.528 12 ↓

Analogs

4523265
4523265
4523267
4523267
14417215
14417215
14417217
14417217
14417219
14417219

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Popular Name: aloin aloin

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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) 0.18 -7.66 -19.71 7 9 0 168 418.398 3 ↓
Ref Reference (pH 7) 0.18 -7.69 -19.21 7 9 0 168 418.398 3 ↓
Hi High (pH 8-9.5) 0.18 -6.67 -69.21 6 9 -1 171 417.39 3 ↓

Analogs

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Popular Name: BOC-L-TYR -OH2DIPEA BOC-L-TYR -OH2DIPEA

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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) 1.29 5.94 -208.03 1 9 -3 151 358.263 8 ↓
Mid Mid (pH 6-8) 1.29 4.8 -103.89 2 9 -2 148 359.271 8 ↓

Analogs

4207265
4207265
4207267
4207267
4207269
4207269
4899686
4899686
4899687
4899687

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Popular Name: (2S,3aR,7aS)-Octahydroindole-2-carboxylic acid (2S,3aR,7aS)-Octahydroindole-2-c…

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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) 0.68 3.8 -36.52 2 3 0 57 169.224 1 ↓

Analogs

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Popular Name: 2-Aminomethyl-indane 2-Aminomethyl-indane

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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) 1.28 4.39 -45.69 3 1 1 28 148.229 1 ↓

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