FAIRMol

Z49890540

Pose ID 6711 Compound 1970 Pose 615

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
T10
L. infantum R5P L. infantum
Ligand Z49890540

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
28.4 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.82, Jaccard 0.74, H-bond role recall 0.27
Burial
74%
Hydrophobic fit
87%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 47% of hydrophobic surface appears solvent-exposed (9/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.760 kcal/mol/HA) ✓ Good fit quality (FQ -6.91) ✓ Good H-bonds (5 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ High strain energy (28.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-18.997
kcal/mol
LE
-0.760
kcal/mol/HA
Fit Quality
-6.91
FQ (Leeson)
HAC
25
heavy atoms
MW
348
Da
LogP
4.03
cLogP
Final rank
4.0355
rank score
Inter norm
-1.034
normalised
Contacts
16
H-bonds 6
Strain ΔE
28.4 kcal/mol
SASA buried
74%
Lipo contact
87% BSA apolar/total
SASA unbound
582 Ų
Apolar buried
374 Ų

Interaction summary

HBD 1 HBA 4 HY 3 PI 1 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.74RMSD-
HB strict3Strict recall0.23
HB same residue+role3HB role recall0.27
HB same residue3HB residue recall0.27

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
594 0.6502502076077687 -1.20291 -30.5873 7 11 0 0.00 0.00 - no Open
615 4.03549085634168 -1.0344 -18.9968 6 16 14 0.82 0.27 - no Current
609 4.065620103176842 -1.25853 -33.0521 6 17 0 0.00 0.00 - no Open
617 4.14741776941596 -1.19183 -34.9829 10 15 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 -18.997kcal/mol
Ligand efficiency (LE) -0.7599kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.908
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 348.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.03
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 32.11kcal/mol
Minimised FF energy 3.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 581.6Ų
Total solvent-accessible surface area of free ligand
BSA total 430.8Ų
Buried surface area upon binding
BSA apolar 374.2Ų
Hydrophobic contacts buried
BSA polar 56.6Ų
Polar contacts buried
Fraction buried 74.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2235.3Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 650.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)