{% extends "base.html" %} {% load customtags %} {% block extra_js %} {% endblock %} {% block title %}compound {{ compound.id }} detail{% if compound.common_name %} ({{compound.common_name}}){% endif %}{% endblock %} {% block content %}
{% include "compound_smiles_draw.html" with id=compound.id smile=compound.canonical_smile width=250 height=250%}
{% if compound.replaced_with is not None %}

Compound {{ compound.id }} - This compound is replaced with compound {{ compound.replaced_with.id }}

{% elif compound.is_validated is False %}

Compound {{ compound.id }} - This compound has not been validated by a curator yet, data might be incomplete or inaccurate

{% else %}

Compound {{ compound.id }}

{% endif %}
{% include "compound_l_item.html" with compound=compound show_detail=True %}
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW {% if compound.molecular_weight is not None %} {{ compound.molecular_weight }} g/mol {% else %} not available {% endif %}
HBA {{ compound.nb_acceptor_h | default_if_none:"not available" }}
HBD {{ compound.nb_donor_h | default_if_none:"not available" }}
HBA + HBD {{ compound.hba_hbd | default_if_none:"not available" }}
AlogP {{ compound.a_log_p | default_if_none:"not available" }}
TPSA {{ compound.tpsa | default_if_none:"not available" }}
RB {{ compound.nb_rotatable_bonds | default_if_none:"not available"}}
Radar chart
{% if compound.molecular_weight is not None %} {% else %}

Compound properties unavailable

{% endif %}
{% if pca_biplot_data %}
PCA : iPPI-DB chemical space
PCA : Correlation circle
{% endif %}
{% if le_lle_biplot_data %}
Efficiencies: iPPI-DB biplot LE versus LLE
{% endif %}
Summary
{% include "compound_test_counts.html" with compound=compound show_bibrefs=True %}
Pharmacological data
{% for car in compound.compoundactivityresult_set.all %} {% for rcb in car.test_activity_description.biblio.refcompoundbiblio_set.all %} {% if rcb.compound == compound %} {% endif %} {% endfor %} {% endfor %}
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
{% include "biblio_simplelink.html" with bibliography=car.test_activity_description.biblio %} {{ rcb.compound_name }}{{ car.test_activity_description.protein_domain_bound_complex.name }}
{{ car.test_activity_description.protein_domain_bound_complex.protein.uniprot_id }}
{{ car.test_activity_description.protein_domain_partner_complex.name }}
{{ car.test_activity_description.protein_domain_partner_complex.protein.uniprot_id }}
{{ car.test_activity_description.get_test_type_display }} {{ car.test_activity_description.test_name }} {{ car.test_activity_description.cell_line.name }} {{ car.get_activity_type_display }} {{ car.activity|floatformat:2 }}
{% if compound.cytoxtest_av %}
Cytotoxicity data
{% for ccr in compound.compoundcytotoxicityresult_set.all %} {% for rcb in ccr.test_cytotoxicity_description.biblio.refcompoundbiblio_set.all %} {% if rcb.compound == compound %} {% endif %} {% endfor %} {% endfor %}
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
{% include "biblio_simplelink.html" with bibliography=ccr.test_cytotoxicity_description.biblio %} {{ rcb.compound_name }}{{ ccr.test_cytotoxicity_description.test_name }} {{ ccr.test_cytotoxicity_description.cell_line.name }} {{ ccr.test_cytotoxicity_description.compound_concentration }} {{ ccr.toxicity|yesno }}
{% endif %} {% if compound.pktest_av %}
PK data
{% for cpr in compound.compoundpkresult_set.all %} {% for rcb in cpr.test_pk_description.biblio.refcompoundbiblio_set.all %} {% if rcb.compound == compound %} {% endif %} {% endfor %} {% endfor %}
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
{% include "biblio_simplelink.html" with bibliography=cpr.test_pk_description.biblio %} {{ rcb.compound_name }}{{ cpr.test_pk_description.test_name }} {{ cpr.test_pk_description.administration_mode }} {{ cpr.test_pk_description.dose|floatformat:2 }} {{ cpr.test_pk_description.dose_interval }} {{ cpr.tolerated|yesno }} {{ cpr.auc_av|yesno }} {{ cpr.clearance_av|yesno }} {{ cpr.c_max_av|yesno }} {{ cpr.oral_bioavailability }} {{ cpr.t_demi }} {{ cpr.t_max }} {{ cpr.voldistribution_av|yesno }}
{% endif %}
{% for dbct in compound.sorted_similar_drugbank_compounds %} {% endfor %}
Ta Structure Name Drugbank ID
{{ dbct.tanimoto }} {% include "compound_smiles_draw.html" with id=dbct.drugbank_compound.id smile=dbct.drugbank_compound.canonical_smiles %} {{ dbct.drugbank_compound.common_name }} {{ dbct.drugbank_compound.id }}
{% endblock %}