FAIRMol

ulfkktlib_3876

Pose ID 4278 Compound 2696 Pose 215

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T07
T. brucei PTR1 T. brucei
Ligand ulfkktlib_3876
PDB6RX6↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
31.4 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.74, Jaccard 0.67, H-bond role recall 0.20
Burial
98%
Hydrophobic fit
80%
Reason: 10 internal clashes
10 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.834 kcal/mol/HA) ✓ Good fit quality (FQ -7.36) ✓ Deep burial (98% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (31.4 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-19.184
kcal/mol
LE
-0.834
kcal/mol/HA
Fit Quality
-7.36
FQ (Leeson)
HAC
23
heavy atoms
MW
311
Da
LogP
1.96
cLogP
Final rank
-0.0103
rank score
Inter norm
-1.345
normalised
Contacts
16
H-bonds 4
Strain ΔE
31.4 kcal/mol
SASA buried
98%
Lipo contact
80% BSA apolar/total
SASA unbound
513 Ų
Apolar buried
400 Ų

Interaction summary

HB 0 HY 6 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameTbPTR1_cW_6RX6_ReadyContacts19
PoseOpen native poseHB0
IFP residues
ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 LYS178 MET213 NAP301 PHE171 PHE97 PRO210 PRO99 SER207 SER95 TRP221 TYR174 TYR98 VAL206
Current overlap14Native recall0.74
Jaccard0.67RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue3HB residue recall0.60

Protein summary

275 residues
Protein targetT07Atoms3932
Residues275Chains3
Residue summaryLEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NAP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
192 -0.05530691938962246 -1.34031 -19.1076 4 16 14 0.74 0.20 - no Open
215 -0.010298497245190288 -1.34497 -19.1841 4 16 14 0.74 0.20 - no Current
193 -0.002752251360582686 -1.33639 -18.8054 4 15 13 0.68 0.20 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -19.184kcal/mol
Ligand efficiency (LE) -0.8341kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.362
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 311.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.96
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 46.35kcal/mol
Minimised FF energy 15.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 512.7Ų
Total solvent-accessible surface area of free ligand
BSA total 503.7Ų
Buried surface area upon binding
BSA apolar 400.4Ų
Hydrophobic contacts buried
BSA polar 103.3Ų
Polar contacts buried
Fraction buried 98.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1543.1Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 916.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)