UCSF

ZINC34049016

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2009 34 No

Popular Name: 6-[2-dimethylaminoethyl(methyl)amino]-N-[(3-isopropoxyphenyl)carbamoyl]-1,3-dimethyl-pyrazolo[3,4-b] 6-[2-dimethylaminoethyl(methyl)a…

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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) 2.73 10.64 -52.24 3 10 1 106 468.582 8 ↓
Hi High (pH 8-9.5) 2.73 8.1 -27.52 2 10 0 105 467.574 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.29 Functional ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 200 0.28 Functional ≤ 10μM
CCR2_RAT O55193 C-C Chemokine Receptor Type 2, Rat 10000 0.21 Functional ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 400 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
Binding and entry of HIV virion
Chemokine receptors bind chemokines
G alpha (i) signalling events

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

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