UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4201359
4201359
4201360
4201360

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Popular Name: (2S,3R)-2-[(2-bromobenzoyl)amino]-3-hydroxy-butanoic (2S,3R)-2-[(2-bromobenzoyl)amino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3840 0.45 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 3840 0.45 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) -0.60 2.1 -60.58 2 5 -1 89 301.116 4 ↓

Analogs

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Popular Name: A-286982 A-286982

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.32 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.32 Binding ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.32 Binding ≤ 10μM
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.32 Functional ≤ 10μM
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.32 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 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) 4.11 1.61 -25.31 0 7 0 86 453.564 6 ↓

Analogs

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Popular Name: A 205804 A 205804

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
LYAM2-1-E Selectin E (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.54 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) 3.43 5.65 -9.48 2 3 0 56 300.408 3 ↓

Analogs

3369682
3369682

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Popular Name: 2-[(2-bromobenzoyl)amino]-4-(methylthio)butanoic acid 2-[(2-bromobenzoyl)amino]-4-(met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7460 0.40 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 7460 0.40 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) 0.46 -1.16 -56.54 1 4 -1 69 331.211 6 ↓

Analogs

4201359
4201359
4201360
4201360
37993254
37993254
44611477
44611477
44611479
44611479

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Popular Name: (2S)-2-[(2-bromobenzoyl)amino]propionate (2S)-2-[(2-bromobenzoyl)amino]pr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6640 0.48 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 6640 0.48 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) 0.01 -1.23 -46.08 1 4 -1 69 271.09 3 ↓

Analogs

5280396
5280396

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Popular Name: 2-(2-bromobenzoyl)amino-3-(1H-indol-3-yl)propanoic 2-(2-bromobenzoyl)amino-3-(1H-in…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1720 0.34 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 1720 0.34 Binding ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1720 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) 1.62 -1.45 -60.75 2 5 -1 85 386.225 5 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(2-bromobenzoyl)amino]-4-oxo-butanoic (2S)-4-amino-2-[(2-bromobenzoyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1080 0.46 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 1080 0.46 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) -0.11 1.41 -60.86 3 6 -1 112 314.115 5 ↓

Analogs

40162547
40162547
40162548
40162548
40162639
40162639
40162640
40162640

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Popular Name: (2S)-2-[(2-chloro-6-fluoro-benzoyl)amino]-3-(1H-imidazol-4-yl)propanoic (2S)-2-[(2-chloro-6-fluoro-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.46 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.46 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) -0.31 5.2 -58.47 2 6 -1 98 310.692 5 ↓
Mid Mid (pH 6-8) -0.31 5.72 -69.94 3 6 0 99 311.7 5 ↓
Mid Mid (pH 6-8) -0.32 6.24 -69.56 2 6 -1 98 310.692 5 ↓

Analogs

9863973
9863973

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Popular Name: 2-(2-fluorobenzoyl)amino-3-(1H-indol-3-yl)propanoic 2-(2-fluorobenzoyl)amino-3-(1H-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7400 0.30 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 7400 0.30 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) 0.98 -0.11 -65.13 2 5 -1 85 325.319 5 ↓

Analogs

37116653
37116653
37116654
37116654
21798590
21798590

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Popular Name: (2S)-4-amino-2-[(2,6-dichlorobenzoyl)amino]-4-oxo-butanoic (2S)-4-amino-2-[(2,6-dichloroben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.50 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 170 0.50 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) 0.39 1.43 -63.22 3 6 -1 112 304.109 5 ↓

Analogs

31685399
31685399

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Popular Name: (2S)-3-(1H-indol-3-yl)-2-[(2-iodobenzoyl)amino]propanoic (2S)-3-(1H-indol-3-yl)-2-[(2-iod…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.29 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 8900 0.29 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) 1.90 8.66 -61.09 2 5 -1 85 433.225 5 ↓

Analogs

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Popular Name: (2S)-2-[(2-chloro-6-fluoro-benzoyl)amino]-3-(1H-indol-3-yl)propanoic (2S)-2-[(2-chloro-6-fluoro-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.37 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 250 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) 1.61 7.97 -66.35 2 5 -1 85 359.764 5 ↓

Analogs

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Popular Name: (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic (2S)-2-[(2,4-dichlorobenzoyl)ami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8400 0.28 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 8400 0.28 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) 2.15 8.61 -58.9 2 5 -1 85 376.219 5 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(2-chloro-6-fluoro-benzoyl)amino]-4-oxo-butanoic (2S)-4-amino-2-[(2-chloro-6-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.51 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.51 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) -0.12 1.05 -67.09 3 6 -1 112 287.654 5 ↓

Analogs

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Popular Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(1H-imidazol-4-yl)propanoic (2S)-2-[(2,6-difluorobenzoyl)ami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.45 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.45 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) -0.83 4.82 -60.26 2 6 -1 98 294.237 5 ↓
Mid Mid (pH 6-8) -0.83 5.33 -70.87 3 6 0 99 295.245 5 ↓
Mid Mid (pH 6-8) -0.83 5.91 -71.25 2 6 -1 98 294.237 5 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(2,6-difluorobenzoyl)amino]-4-oxo-butanoic (2S)-4-amino-2-[(2,6-difluoroben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.49 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 230 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) -0.64 0.67 -70.03 3 6 -1 112 271.199 5 ↓

Analogs

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Popular Name: (2S)-3-(1H-indol-3-yl)-2-[(2-methylbenzoyl)amino]propanoic (2S)-3-(1H-indol-3-yl)-2-[(2-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.31 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 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) 1.26 8.24 -62.72 2 5 -1 85 321.356 5 ↓

Analogs

40162547
40162547
40162548
40162548
40162639
40162639
40162640
40162640

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Popular Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(1H-imidazol-4-yl)propanoic (2S)-2-[(2,6-dichlorobenzoyl)ami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.45 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.45 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) 0.20 5.58 -54.76 2 6 -1 98 327.147 5 ↓
Mid Mid (pH 6-8) 0.20 6.1 -65.75 3 6 0 99 328.155 5 ↓
Mid Mid (pH 6-8) 0.20 6.63 -65.93 2 6 -1 98 327.147 5 ↓

Analogs

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Popular Name: 2-(2-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid 2-(2-Chloro-benzoylamino)-3-(1H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.34 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 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) 1.49 9.07 -60.55 2 5 -1 85 341.774 5 ↓

Analogs

21797839
21797839

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Popular Name: (2S)-5-amino-2-[(2-bromobenzoyl)amino]-5-oxo-pentanoic (2S)-5-amino-2-[(2-bromobenzoyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1770 0.42 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 1770 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) -1.06 2.05 -63.5 3 6 -1 112 328.142 6 ↓

Analogs

22149081
22149081
40162511
40162511
40162512
40162512
40162626
40162626
40162627
40162627

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Popular Name: (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-imidazol-4-yl)propanoic (2S)-2-[(2-bromobenzoyl)amino]-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.43 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 750 0.43 Binding ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.43 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) -0.30 5.66 -67.97 2 6 -1 98 337.153 5 ↓
Mid Mid (pH 6-8) -0.30 6.58 -56.48 2 6 -1 98 337.153 5 ↓
Mid Mid (pH 6-8) -0.30 6.01 -68.63 3 6 0 99 338.161 5 ↓

Analogs

12031033
12031033
12031037
12031037

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Popular Name: 2-(2-bromobenzoyl)amino-3-phenyl-propanoic 2-(2-bromobenzoyl)amino-3-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4890 0.35 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 4890 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) 1.47 -0.5 -58.74 1 4 -1 69 347.188 5 ↓

Analogs

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Popular Name: (2R)-2-[(2-bromobenzoyl)amino]-3-sulfanyl-propanoic (2R)-2-[(2-bromobenzoyl)amino]-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4260 0.47 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 4260 0.47 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) -0.01 4.62 -52.4 1 4 -1 69 303.157 4 ↓
Hi High (pH 8-9.5) -0.01 5.16 -116.46 1 4 -2 69 302.149 4 ↓

Analogs

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Popular Name: (2S)-2-[(2-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic (2S)-2-[(2-bromobenzoyl)amino]-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1090 0.38 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 1090 0.38 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) 0.99 5.38 -59.16 2 5 -1 89 363.187 5 ↓

Analogs

4201359
4201359
4201360
4201360

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Popular Name: (2S)-2-[(2-bromobenzoyl)amino]-3-hydroxy-propanoic (2S)-2-[(2-bromobenzoyl)amino]-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6150 0.46 Binding ≤ 10μM
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 6150 0.46 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) -0.96 1.05 -60.06 2 5 -1 89 287.089 4 ↓

Analogs

3984042
3984042
4245612
4245612
4245664
4245664
4521332
4521332
26504552
26504552

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Popular Name: Lovastatin Lovastatin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.37 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Functional ≤ 10μM
ICAM1-2-E Intercellular Adhesion Molecule-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
ITAL-2-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 25 0.37 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7100 0.25 Functional ≤ 10μM
Z80952-1-O HES (cluster #1 Of 1), Other Other 17 0.38 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 50 0.35 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 79 0.34 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) 4.35 11.28 -12.84 1 5 0 73 404.547 7 ↓

Parameters Provided:

annotation.name = ICAM1_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ICAM1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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