UCSF

ZINC64539732

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 20 Yes

Popular Name: N-phenyl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridin-3-amine N-phenyl-5-[[(2S)-pyrrolidin-2-y…

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Download: MOL2 SDF SMILES Flexibase

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) 3.24 5.64 -40.28 3 4 1 51 270.356 5 ↓
Lo Low (pH 4.5-6) 3.24 6.11 -94.17 4 4 2 52 271.364 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 41 0.52 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 9480 0.35 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 58 0.51 Binding ≤ 10μM
Z104284-1-O Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other Other 559 0.44 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 2 0.61 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 5640 0.37 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 2040 0.40 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 17 0.54 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 1 0.63 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 10 0.56 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 1350 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 1.7 0.61 Binding ≤ 1μM
Z104284 Z104284 Neuronal Acetylcholine Receptor; Alpha2/beta4 559 0.44 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 40.6 0.52 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 58 0.51 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.2 0.62 Binding ≤ 1μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 16.9 0.54 Binding ≤ 1μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 9480 0.35 Binding ≤ 10μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 1.7 0.61 Binding ≤ 10μM
Z104284 Z104284 Neuronal Acetylcholine Receptor; Alpha2/beta4 559 0.44 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 40.6 0.52 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2040 0.40 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 5640 0.37 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 58 0.51 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.2 0.62 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 16.9 0.54 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 1350 0.41 Functional ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 10 0.56 Functional ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.