UCSF

ZINC27204333

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 40 Yes

Popular Name: 1-[3-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl]phenyl]propyl]-1,4,8,11-tetrazacyclotetradecan 1-[3-[4-[3-(1,4,8,11-tetrazacycl…

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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) 0.80 7.29 -371.21 11 8 5 98 563.944 8 ↓
Hi High (pH 8-9.5) 0.80 4.03 -165.64 9 8 3 92 561.928 8 ↓
Hi High (pH 8-9.5) 0.80 5.47 -247.3 10 8 4 97 562.936 8 ↓
Mid Mid (pH 6-8) 0.80 4.46 -158.5 9 8 3 89 561.928 8 ↓
Mid Mid (pH 6-8) 0.80 6.94 -253.97 10 8 4 90 562.936 8 ↓
Mid Mid (pH 6-8) 0.80 5.86 -243.9 10 8 4 94 562.936 8 ↓
Lo Low (pH 4.5-6) 0.80 8.3 -375.24 11 8 5 95 563.944 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 403 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 402.5 0.22 Functional ≤ 10μM

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