UCSF

ZINC64539056

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 16 Yes

Popular Name: 2-(aminomethyl)-5-(4-pyridyl)-1H-pyrrole-3-carboxamide 2-(aminomethyl)-5-(4-pyridyl)-1H…

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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) -0.59 -1.09 -46.37 6 5 1 99 217.252 3 ↓
Hi High (pH 8-9.5) -0.59 -1.5 -9.62 5 5 0 98 216.244 3 ↓
Lo Low (pH 4.5-6) -0.59 -0.61 -91.99 7 5 2 101 218.26 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 4800 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex

Rings

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

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