UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1138071
1138071

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Popular Name: 3-[5-(4-bromophenyl)-1-(4-isopropylphenyl)-pyrrol-2-yl]propanoic 3-[5-(4-bromophenyl)-1-(4-isopro…

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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) 6.12 2.23 -48.15 0 3 -1 45 411.319 6 ↓

Analogs

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Popular Name: 3-[5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-pyrrol-2-yl]propanoic 3-[5-(4-fluorophenyl)-1-[3-(trif…

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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) 5.05 5.11 -46.38 0 3 -1 45 376.329 6 ↓

Analogs

2251728
2251728

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Popular Name: 3-[1-(5-chloro-2-methoxy-phenyl)-5-phenyl-pyrrol-2-yl]propanoic 3-[1-(5-chloro-2-methoxy-phenyl)…

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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) 4.89 2.19 -52.56 0 4 -1 54 354.813 6 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide N-(2-dimethylaminoethyl)-2-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1691 0.27 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 391 0.30 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 242 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 391 0.30 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 242 0.31 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1691 0.27 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 391 0.30 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 242 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) 1.93 6.36 -50.51 4 7 1 99 427.55 7 ↓
Hi High (pH 8-9.5) 1.93 3.89 -15.5 3 7 0 97 426.542 7 ↓

Analogs

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Popular Name: N-[3-(dimethylamino)propyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide N-[3-(dimethylamino)propyl]-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 1460 0.26 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 127 0.31 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 131 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 127 0.31 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 131 0.31 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1460 0.26 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 127 0.31 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 131 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) 2.21 7.16 -50.93 4 7 1 99 441.577 8 ↓

Parameters Provided:

ring.id = 247621
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 = 247621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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