UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-chloro-4-[(1-chloro-2-naphthyl)thio]phenyl]amine [3-chloro-4-[(1-chloro-2-naphthy…

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And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.39 Binding ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.39 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) 5.38 9.55 -6.65 2 1 0 26 320.244 2 ↓

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

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

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

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Popular Name: BMS-587101 BMS-587101

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.29 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.29 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 280 0.25 Functional ≤ 10μM
Z80885-1-O BEND (Brain Endothelial Cells) (cluster #1 Of 1), Other Other 150 0.26 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 21 0.29 Functional ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 21 0.29 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) 4.97 11.58 -55.4 0 8 -1 108 554.435 5 ↓

Analogs

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Popular Name: 4-[(5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-9-yl]benzonitrile semi (+)-DTTA salt 4-[(5S,9R)-3-(3,5-Dichlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 8 0.40 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 8 0.40 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 9.58 -70.31 2 6 1 81 416.288 2 ↓
Hi High (pH 8-9.5) 3.93 8.14 -10.84 1 6 0 76 415.28 2 ↓

Parameters Provided:

annotation.name = ITB2_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 'ITB2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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