FAIRMol

Z193526954

Pose ID 2503 Compound 1554 Pose 470

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
T04
L. major PTR1 L. major
Ligand Z193526954
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
18.0 kcal/mol
Protein clashes
0
Internal clashes
1
Native overlap
contact recall 0.63, Jaccard 0.63, H-bond role recall 0.20
Burial
84%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.270 kcal/mol/HA) ✓ Good fit quality (FQ -10.41) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (18.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-24.130
kcal/mol
LE
-1.270
kcal/mol/HA
Fit Quality
-10.41
FQ (Leeson)
HAC
19
heavy atoms
MW
271
Da
LogP
3.26
cLogP
Final rank
-0.1821
rank score
Inter norm
-1.331
normalised
Contacts
12
H-bonds 1
Strain ΔE
18.0 kcal/mol
SASA buried
84%
Lipo contact
81% BSA apolar/total
SASA unbound
499 Ų
Apolar buried
341 Ų

Interaction summary

HBA 1 HY 5 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap12Native recall0.63
Jaccard0.63RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
470 -0.18208612560625456 -1.3305 -24.1295 1 12 12 0.63 0.20 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -24.130kcal/mol
Ligand efficiency (LE) -1.2700kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.410
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 271.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.26
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.68kcal/mol
Minimised FF energy 25.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 498.7Ų
Total solvent-accessible surface area of free ligand
BSA total 418.8Ų
Buried surface area upon binding
BSA apolar 340.7Ų
Hydrophobic contacts buried
BSA polar 78.1Ų
Polar contacts buried
Fraction buried 84.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1565.6Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1021.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)