UCSF

ZINC49627456

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 44 No

Popular Name: (4S,4aR,5aS,6S,12aR)-N-[[4-[N-(diaminomethylene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamin (4S,4aR,5aS,6S,12aR)-N-[[4-[N-(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) -0.03 6.68 -148.07 8 14 -1 227 607.692 7 ↓
Hi High (pH 8-9.5) -1.06 8.07 -76.38 7 14 -1 219 607.692 7 ↓
Hi High (pH 8-9.5) -1.06 8.04 -80.31 8 14 0 221 608.7 7 ↓
Hi High (pH 8-9.5) -0.60 5.06 -143.54 8 14 -1 229 607.692 6 ↓
Mid Mid (pH 6-8) -1.19 8.95 -100.19 9 14 1 225 609.708 6 ↓
Lo Low (pH 4.5-6) -1.19 11.26 -136.43 10 14 2 226 610.716 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-5-V Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral Viruses 900 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 300 0.21 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 300 0.21 Binding ≤ 10μM

Rings

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