UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26383475
26383475

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Popular Name: 2-[(3R)-5-[[[(2R)-2-(benzoyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-di 2-[(3R)-5-[[[(2R)-2-(benzoyl-met…

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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 106 0.24 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 106 0.24 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 1110 0.21 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1110 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 106 0.24 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 106 0.24 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 106 0.24 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 106 0.24 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1110 0.21 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 1110 0.21 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) 0.80 9.85 -103.93 6 11 0 176 548.644 12 ↓
Lo Low (pH 4.5-6) 0.80 8.73 -73.09 7 11 1 173 549.652 12 ↓

Analogs

26383475
26383475

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Popular Name: 2-[(3S)-5-[[[(2R)-2-(benzoyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-di 2-[(3S)-5-[[[(2R)-2-(benzoyl-met…

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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 106 0.24 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 106 0.24 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 1110 0.21 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1110 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 106 0.24 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 106 0.24 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 106 0.24 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 106 0.24 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1110 0.21 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 1110 0.21 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) 0.80 11.33 -63.79 6 11 0 176 548.644 12 ↓
Lo Low (pH 4.5-6) 0.80 10.2 -61.61 7 11 1 173 549.652 12 ↓

Analogs

13728473
13728473

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Popular Name: 2-[(3R)-5-[[[(2S)-2-(acetyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-dih 2-[(3R)-5-[[[(2S)-2-(acetyl-meth…

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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 271 0.26 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 271 0.26 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 720 0.25 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 720 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) -0.41 7.21 -79.95 6 11 0 176 486.573 11 ↓
Lo Low (pH 4.5-6) -0.41 6.09 -52.54 7 11 1 173 487.581 11 ↓

Analogs

13728473
13728473

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Popular Name: 2-[(3R)-5-[[[(2R)-2-(acetyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-dih 2-[(3R)-5-[[[(2R)-2-(acetyl-meth…

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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 271 0.26 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 271 0.26 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 720 0.25 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 720 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) -0.41 8.73 -98.38 6 11 0 176 486.573 11 ↓
Lo Low (pH 4.5-6) -0.41 7.6 -64.27 7 11 1 173 487.581 11 ↓

Analogs

13728473
13728473

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-5-[[[(2R)-2-(acetyl-methyl-amino)-5-guanidino-pentanoyl]amino]methyl]-2-oxo-1-phenyl-6,7-dih 2-[(3S)-5-[[[(2R)-2-(acetyl-meth…

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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 271 0.26 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 271 0.26 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 271 0.26 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 271 0.26 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 720 0.25 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 720 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) -0.41 7.38 -91.4 6 11 0 176 486.573 11 ↓
Ref Reference (pH 7) -0.28 8.12 -87.92 6 11 0 173 486.573 12 ↓
Lo Low (pH 4.5-6) -0.41 6.25 -65.27 7 11 1 173 487.581 11 ↓

Analogs

603832
603832

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Popular Name: 4-[[5-[[[(5S)-4-oxo-3-phenyl-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benz 4-[[5-[[[(5S)-4-oxo-3-phenyl-2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 54 0.30 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 54 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 54 0.30 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 54 0.30 Binding ≤ 1μM
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 54 0.30 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 54 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) 3.77 14.74 -16.29 1 6 0 74 447.542 6 ↓
Mid Mid (pH 6-8) 3.77 15.25 -51.54 2 6 1 75 448.55 6 ↓

Analogs

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Popular Name: (6R)-6-[(3,5-dibromo-4-methoxy-phenyl)methyl]-1,2,3,6-tetrahydroazepin-7-one (6R)-6-[(3,5-dibromo-4-methoxy-p…

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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) 3.29 6.31 -10.02 1 3 0 38 389.087 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-[(3,5-dibromo-4-methoxy-phenyl)methyl]-1,2,3,6-tetrahydroazepin-7-one (6S)-6-[(3,5-dibromo-4-methoxy-p…

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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) 3.29 6.38 -9.58 1 3 0 38 389.087 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-3-methyl-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one 1-amino-3-methyl-4,5-dihydro-1H-…

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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) -1.23 3.03 -7.96 2 3 0 46 190.246 0 ↓
Mid Mid (pH 6-8) -1.23 3.06 -38.83 3 3 1 48 191.254 0 ↓

Analogs

45673150
45673150

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Popular Name: LS-193573 LS-193573

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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) 0.26 4.16 -17.62 3 7 0 99 361.442 5 ↓

Parameters Provided:

ring.id = 11398
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 11398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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