UCSF

ZINC13516175

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 16 No

Popular Name: INN) INN)

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1910-68-5 , 26153-15-1

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) 2.27 2.34 -32.95 4 5 1 77 235.292 2 ↓
Ref Reference (pH 7) 1.19 4.16 -14.57 3 5 0 72 234.284 2 ↓
Ref Reference (pH 7) 1.19 4.01 -12.77 3 5 0 72 234.284 2 ↓
Hi High (pH 8-9.5) 2.10 2.89 -50.48 2 5 -1 79 233.276 2 ↓
Mid Mid (pH 6-8) 2.27 1.16 -22.04 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.27 2.02 -18.77 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.27 0.41 -13.36 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.27 2.53 -32.93 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.27 2.59 -34.62 3 5 0 75 234.284 2 ↓
Mid Mid (pH 6-8) 2.27 2 -22.02 3 5 0 75 234.284 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80954-4-O HFF (Foreskin Fibroblasts) (cluster #4 Of 4), Other Other 3300 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 3300 0.48 Functional ≤ 10μM

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

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