UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26253072
26253072
26253079
26253079

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,5aS,6R,12aR)-N-[[4-[N-(diaminomethylene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamin (4S,4aR,5aS,6R,12aR)-N-[[4-[N-(d…

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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

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 6.82 -141.64 8 14 -1 227 607.692 7 ↓
Hi High (pH 8-9.5) -1.06 8.16 -76.54 7 14 -1 219 607.692 7 ↓
Hi High (pH 8-9.5) -1.06 8.13 -80.06 8 14 0 221 608.7 7 ↓

Analogs

26253072
26253072
26253079
26253079

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Parameters Provided:

ring.id = 1269
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1269&filter.purchasability=annotated

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