UCSF

ccp ligands (Public by grocklin) Default Purchasability Report

ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5740884
5740884
6257760
6257760
39268352
39268352

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Popular Name: quinazolin-4-ylamine quinazolin-4-ylamine

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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) 1.14 3.53 -8.54 2 3 0 52 145.165 0 ↓
Lo Low (pH 4.5-6) 1.14 3.82 -28.14 3 3 1 53 146.173 0 ↓
Lo Low (pH 4.5-6) 1.14 0.15 -30.7 3 3 1 53 146.173 0 ↓

Analogs

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Popular Name: 1(2H)-Pyridineethanol, 2-imino- (9CI) 1(2H)-Pyridineethanol, 2-imino- …

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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) -4.43 1.07 -26.85 3 3 1 50 139.178 2 ↓

Analogs

6118850
6118850
32198115
32198115
34325150
34325150
39119818
39119818

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Popular Name: 4-Aminoquinoline 4-Aminoquinoline

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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) 1.66 3.12 -27.4 3 2 1 40 145.185 0 ↓

Analogs

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Popular Name: Benzimidazole Benzimidazole

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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) 1.43 4.16 -8.41 1 2 0 29 118.139 0 ↓

Analogs

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Popular Name: 4-Azaindole 4-Azaindole

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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) 1.26 2.7 -8.84 1 2 0 29 118.139 0 ↓
Lo Low (pH 4.5-6) 1.26 2.97 -28.26 2 2 1 30 119.147 0 ↓

Analogs

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Popular Name: Quinazoline-2,4-diamine Quinazoline-2,4-diamine

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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) 0.95 2.89 -9.42 4 4 0 78 160.18 0 ↓
Mid Mid (pH 6-8) 0.95 3.21 -25.79 5 4 1 79 161.188 0 ↓
Mid Mid (pH 6-8) 0.95 -0.46 -30.14 5 4 1 79 161.188 0 ↓

Analogs

25491177
25491177
25494514
25494514

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Popular Name: 4-N-methylpyrimidine-4,6-diamine 4-N-methylpyrimidine-4,6-diamine

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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 0.97 -6.34 3 4 0 64 124.147 1 ↓
Lo Low (pH 4.5-6) -0.18 1.28 -28.49 4 4 1 65 125.155 1 ↓
Lo Low (pH 4.5-6) -0.18 -2.45 -27.93 4 4 1 65 125.155 1 ↓

Analogs

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Popular Name: 2,6-Diaminopyridine 2,6-Diaminopyridine

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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) 0.35 0.7 -26 5 3 1 66 110.14 0 ↓

Analogs

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Popular Name: Benzamidine hydrochloride Benzamidine hydrochloride

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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) 0.32 2.36 -30.28 4 2 1 52 121.163 1 ↓

Analogs

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Popular Name: 2,4-Diaminopyrimidine 2,4-Diaminopyrimidine

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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 0.67 -6.43 4 4 0 78 110.12 0 ↓
Mid Mid (pH 6-8) -0.58 0.99 -29.47 5 4 1 79 111.128 0 ↓
Mid Mid (pH 6-8) -0.58 -2.76 -29.21 5 4 1 79 111.128 0 ↓

Analogs

5832255
5832255

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Popular Name: 4-Aminobenzamidine dihydrochloride 4-Aminobenzamidine dihydrochloride

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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 0.24 -29.4 6 3 1 78 136.178 1 ↓

Analogs

39134611
39134611

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Popular Name: 2-Amino-5-methylthiazole 2-Amino-5-methylthiazole

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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) 0.70 1.58 -5.16 2 2 0 39 114.173 0 ↓
Lo Low (pH 4.5-6) 0.70 1.86 -26.53 3 2 1 40 115.181 0 ↓

Analogs

39120794
39120794

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Popular Name: 3-amino-1-methylpyridinium 3-amino-1-methylpyridinium

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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) -1.34 2.6 -26.32 2 2 1 29 109.152 0 ↓

Analogs

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Popular Name: Phenol Phenol

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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) 1.46 1.63 -3.7 1 1 0 20 94.113 0 ↓

Analogs

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Popular Name: 3-Fluorocatechol 3-Fluorocatechol

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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) 1.34 -0.38 -7.32 2 2 0 40 128.102 0 ↓

Analogs

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Popular Name: 4-Hydroxybenzaldehyde 4-Hydroxybenzaldehyde

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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) 1.25 1.39 -7.98 1 2 0 37 122.123 1 ↓
Hi High (pH 8-9.5) 1.25 2.16 -42.7 0 2 -1 40 121.115 1 ↓

Analogs

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Popular Name: imidazo[2,1-b]thiazol-6-ylmethanol imidazo[2,1-b]thiazol-6-ylmethanol

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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) 0.61 1.63 -10.05 1 3 0 38 154.194 1 ↓

Analogs

330655
330655

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Popular Name: 6-Methylimidazo[2,1-b]thiazole 6-Methylimidazo[2,1-b]thiazole

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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) 1.26 4.91 -9.56 0 2 0 17 138.195 0 ↓

Analogs

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Popular Name: imidazo[2,1-b]thiazole-6-carbaldehyde imidazo[2,1-b]thiazole-6-carbald…

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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) 1.06 3.97 -18.29 0 3 0 34 152.178 1 ↓