UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-Chloro-1-methyl-1H-pyrrolo[3,2-c]pyridine 4-Chloro-1-methyl-1H-pyrrolo[3,2…

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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) 1.93 4.89 -8.18 0 2 0 18 166.611 0 ↓
Mid Mid (pH 6-8) 1.93 5.31 -29.14 1 2 1 19 167.619 0 ↓

Analogs

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Popular Name: 5-chloro-2-[2-(pyrrolo[3,2-c]pyridin-1-ylmethyl)phenyl]-1H-benzimidazole 5-chloro-2-[2-(pyrrolo[3,2-c]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2660 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2660 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) 4.94 12.62 -33.09 2 4 1 48 359.84 3 ↓

Analogs

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Popular Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(pyrrolo[3,2-c]pyridin-1-ylmethyl)benzamide N-[4-chloro-3-(trifluoromethyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.30 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 310 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 410 0.30 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 310 0.30 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 410 0.30 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 310 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) 5.07 12.54 -35.42 2 4 1 48 430.837 5 ↓
Hi High (pH 8-9.5) 5.07 12.08 -10.53 1 4 0 47 429.829 5 ↓

Analogs

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Popular Name: 2-[(4-chlorophenyl)-(4-ethoxyphenyl)sulfonyl-amino]-N-[(2-oxo-1H-pyrrolo[4,5-c]pyridin-3-ylidene)ami 2-[(4-chlorophenyl)-(4-ethoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 64 0.29 Functional ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3610 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 64 0.29 Functional ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 3610 0.22 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) 3.27 5.34 -22.91 2 10 0 134 513.963 8 ↓
Hi High (pH 8-9.5) 4.18 3.83 -54.71 1 10 -1 140 512.955 8 ↓
Mid Mid (pH 6-8) 4.18 3.48 -57.52 3 10 1 139 514.971 8 ↓

Analogs

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Popular Name: methyl 6-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate methyl 6-chloro-1H-pyrrolo[3,2-c…

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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) 2.16 3.73 -6.52 1 4 0 55 210.62 2 ↓
Lo Low (pH 4.5-6) 2.16 4.16 -34.47 2 4 1 56 211.628 2 ↓

Analogs

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Popular Name: Methyl 1H-pyrrolo[3,2-c]pyridine-2-carboxylate Methyl 1H-pyrrolo[3,2-c]pyridine…

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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) 1.14 3.76 -37.74 2 4 1 56 177.183 2 ↓
Mid Mid (pH 6-8) 1.14 3.29 -6.78 1 4 0 55 176.175 2 ↓

Parameters Provided:

ring.id = 71285
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 = 71285 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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