UCSF

ZINC36143785

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 24 Yes

Popular Name: 3-[[(4Z)-4-tert-butylimino-2,3-dihydroxy-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-N,N-dimethyl-benza 3-[[(4Z)-4-tert-butylimino-2,3-d…

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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) 2.84 -1.87 -23.62 3 7 0 106 331.372 3 ↓
Hi High (pH 8-9.5) 2.84 -0.47 -71.96 2 7 -1 109 330.364 3 ↓
Hi High (pH 8-9.5) 2.84 -0.28 -116.38 1 7 -2 111 329.356 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 0.46 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 14 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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