FAIRMol

Z56175984

Pose ID 8069 Compound 3649 Pose 617

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
T12
T. brucei R5P T. brucei
Ligand Z56175984
PDB6FXS↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry high Native strong SASA done
Strain ΔE
29.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.67, H-bond role recall 0.40
Burial
75%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.141 kcal/mol/HA) ✓ Good fit quality (FQ -10.51) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (29.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Many internal clashes (13)
Score
-29.653
kcal/mol
LE
-1.141
kcal/mol/HA
Fit Quality
-10.51
FQ (Leeson)
HAC
26
heavy atoms
MW
410
Da
LogP
5.20
cLogP
Final rank
1.6253
rank score
Inter norm
-1.188
normalised
Contacts
14
H-bonds 11
Strain ΔE
29.8 kcal/mol
SASA buried
75%
Lipo contact
84% BSA apolar/total
SASA unbound
599 Ų
Apolar buried
380 Ų

Interaction summary

HBD 1 HBA 7 HY 3 PI 5 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap12Native recall0.75
Jaccard0.67RMSD-
HB strict6Strict recall0.50
HB same residue+role4HB role recall0.40
HB same residue4HB residue recall0.40

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
632 1.597313839396923 -0.963765 -23.7252 3 13 0 0.00 0.00 - no Open
617 1.6252790035428426 -1.18818 -29.6528 11 14 12 0.75 0.40 - no Current
634 3.256007597329918 -0.922091 -21.1757 5 16 0 0.00 0.00 - 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 -29.653kcal/mol
Ligand efficiency (LE) -1.1405kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.508
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 410.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.20
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 36.98kcal/mol
Minimised FF energy 7.17kcal/mol

SASA & burial

✓ computed
SASA (unbound) 599.0Ų
Total solvent-accessible surface area of free ligand
BSA total 451.5Ų
Buried surface area upon binding
BSA apolar 379.6Ų
Hydrophobic contacts buried
BSA polar 71.9Ų
Polar contacts buried
Fraction buried 75.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2199.5Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 782.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)