UCSF

ZINC36143790

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 4-hydroxy-3-[[(4Z)-2-hydroxy-3-oxo-4-phenylimino-cyclobuten-1-yl]amino]benzonitrile 4-hydroxy-3-[[(4Z)-2-hydroxy-3-o…

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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) 3.62 2.42 -36.92 2 6 -1 116 304.285 2 ↓
Mid Mid (pH 6-8) 3.62 1.46 -20.45 3 6 0 114 305.293 2 ↓
Mid Mid (pH 6-8) 3.62 1.65 -31.14 3 6 0 114 305.293 2 ↓
Mid Mid (pH 6-8) 3.62 0.68 -41 4 6 1 111 306.301 2 ↓

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 74 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 74 0.43 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 74 0.43 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% )

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