UCSF

ZINC66073632

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 30 Yes

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

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) 2.97 6.52 -45.57 2 7 1 68 426.622 7 ↓
Hi High (pH 8-9.5) 2.97 5.32 -6.92 1 7 0 63 425.614 7 ↓
Mid Mid (pH 6-8) 2.97 8.28 -116.29 3 7 2 69 427.63 7 ↓
Mid Mid (pH 6-8) 2.97 7.08 -39.86 2 7 1 64 426.622 7 ↓

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 251 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 251 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 251 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
Chemokine receptors bind chemokines
G alpha (i) signalling events

Rings

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

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