UCSF

ZINC36143812

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 27 Yes

Popular Name: 2-hydroxy-3-[[3-hydroxy-2-(N-methylanilino)-4-oxo-cyclobut-2-en-1-ylidene]amino]-N,N-dimethyl-benzam 2-hydroxy-3-[[3-hydroxy-2-(N-met…

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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) -0.62 3.3 -22.57 2 7 0 99 365.389 3 ↓
Ref Reference (pH 7) -0.62 2.48 -22.74 2 7 0 99 365.389 3 ↓
Hi High (pH 8-9.5) -0.62 5.26 -59.85 1 7 -1 102 364.381 3 ↓
Hi High (pH 8-9.5) -0.62 3.74 -55.15 1 7 -1 102 364.381 3 ↓
Mid Mid (pH 6-8) -0.62 2.5 -41.99 3 7 1 96 366.397 3 ↓
Mid Mid (pH 6-8) -0.62 2.15 -99.32 4 7 2 98 367.405 3 ↓
Mid Mid (pH 6-8) -0.62 1.7 -36.57 3 7 1 96 366.397 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 7200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 7200 0.27 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.