FAIRMol

Z18650921

Pose ID 2617 Compound 1056 Pose 584

DB SELECTIONDocking 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 Z18650921
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 medium Native strong SASA done
Strain ΔE
19.9 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.58, Jaccard 0.58, H-bond role recall 0.20
Burial
77%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.752 kcal/mol/HA) ✓ Good fit quality (FQ -7.02) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Moderate strain (19.9 kcal/mol) ✗ Geometry warnings
Score
-20.305
kcal/mol
LE
-0.752
kcal/mol/HA
Fit Quality
-7.02
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
4.36
cLogP
Strain ΔE
19.9 kcal/mol
SASA buried
77%
Lipo contact
70% BSA apolar/total
SASA unbound
639 Ų
Apolar buried
347 Ų

Interaction summary

HB 1 HY 17 PI 3 CLASH 3

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank-0.373Score-20.305
Inter norm-0.905Intra norm0.153
Top1000noExcludedno
Contacts11H-bonds1
Artifact reasongeometry warning; 2 clashes; 1 protein contact clash; 4 cofactor-context clashes
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 MET233 NDP302 PHE113 SER111 TYR191 TYR194

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 overlap11Native recall0.58
Jaccard0.58RMSD-
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
584 -0.373376338517867 -0.9049 -20.3052 1 11 11 0.58 0.20 - no Current
582 0.5279247018088151 -1.02661 -25.6797 5 17 0 0.00 0.00 - no Open
561 2.0852244091878505 -1.04059 -24.2271 5 13 13 0.68 0.60 - 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 -20.305kcal/mol
Ligand efficiency (LE) -0.7520kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.016
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 383.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.36
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 65.87kcal/mol
Minimised FF energy 46.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 639.3Ų
Total solvent-accessible surface area of free ligand
BSA total 492.5Ų
Buried surface area upon binding
BSA apolar 346.7Ų
Hydrophobic contacts buried
BSA polar 145.8Ų
Polar contacts buried
Fraction buried 77.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1618.9Ų
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 1049.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)