UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13455558
13455558
33716798
33716798

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Popular Name: ARG-GLY-ASP-SER ARG-GLY-ASP-SER

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.23 Binding ≤ 10μM
ITA5-2-E Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.26 Binding ≤ 10μM
ITB1-2-E Fibronectin Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.26 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.23 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.25 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.25 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) -5.37 -4.78 -154.71 12 15 0 279 433.422 15 ↓
Hi High (pH 8-9.5) -5.37 -5.12 -121.45 11 15 -1 277 432.414 15 ↓
Lo Low (pH 4.5-6) -5.37 -6.79 -127.6 13 15 1 276 434.43 15 ↓

Analogs

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Popular Name: H-Arg-Gly-Asp-Cys-OH H-Arg-Gly-Asp-Cys-OH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 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) -5.14 -1.21 -147.1 11 14 0 261 449.49 14 ↓
Ref Reference (pH 7) -5.10 -1.2 -146.16 11 14 0 259 449.49 15 ↓
Hi High (pH 8-9.5) -5.14 -3.42 -106.32 10 14 -1 260 448.482 14 ↓

Analogs

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Popular Name: (2S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]butanedioic (2S)-2-[[2-[[(2S)-2-amino-5-guan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.42 Binding ≤ 10μM
ITA5-2-E Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 510 0.37 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 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) -4.93 -2.53 -153.33 10 12 0 232 346.344 11 ↓

Analogs

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Popular Name: Rgdv Rgdv

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.23 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.23 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 6000 0.24 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 10000 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) -4.79 0.21 -176.06 11 14 0 259 445.477 15 ↓
Hi High (pH 8-9.5) -4.79 0.11 -139.7 10 14 -1 257 444.469 15 ↓
Lo Low (pH 4.5-6) -4.79 -1.54 -133.75 12 14 1 256 446.485 15 ↓

Analogs

33716799
33716799
33716800
33716800
35024228
35024228
3927570
3927570

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Popular Name: Gly-Arg-Gly-Asp-Ser Gly-Arg-Gly-Asp-Ser

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 133 0.28 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 133 0.28 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 750 0.25 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) -5.49 -4.93 -158.92 13 17 0 308 490.474 17 ↓
Ref Reference (pH 7) -5.51 -4.89 -158.92 13 17 0 311 490.474 16 ↓
Hi High (pH 8-9.5) -5.49 -5.36 -129.57 12 17 -1 307 489.466 17 ↓

Analogs

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Popular Name: RO-48-3657 RO-48-3657

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.33 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.33 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.35 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.35 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 72 0.33 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 38 0.35 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) -0.86 4.16 -46.86 5 10 1 143 421.474 10 ↓
Ref Reference (pH 7) -0.99 4.3 -19.23 4 10 0 144 420.466 9 ↓
Mid Mid (pH 6-8) -0.86 5.25 -32.88 4 10 0 146 420.466 10 ↓

Analogs

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Popular Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-guanidino-pentanoyl]a (2S)-6-amino-2-[[(2S)-1-[(2S)-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.16 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.16 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 210 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) -5.75 -2.85 -194.48 17 22 1 385 716.774 24 ↓
Mid Mid (pH 6-8) -5.77 -3.21 -154.73 16 22 0 386 715.766 23 ↓
Mid Mid (pH 6-8) -5.75 -3.25 -155.07 16 22 0 384 715.766 24 ↓

Analogs

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Popular Name: Orbofiban Orbofiban

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 68 0.39 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 68 0.39 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.38 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.38 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 362 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) -0.50 -5.37 -56.05 6 9 1 139 362.41 8 ↓

Analogs

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Popular Name: SC-54684 SC-54684

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 300 0.35 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) -0.50 -1.97 -43.86 6 8 1 136 359.406 10 ↓

Analogs

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Popular Name: Tirofiban Tirofiban

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And 17 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
ITA2B-2-E Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.38 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.38 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 9 0.38 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) 1.98 8.66 -69.9 3 7 0 112 440.606 14 ↓
Hi High (pH 8-9.5) 3.46 6.41 -48.25 4 8 0 131 442.475 6 ↓

Parameters Provided:

target.name = ITB3-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ITB3-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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