FAIRMol

OHD_MV-41

Pose ID 3382 Compound 327 Pose 672

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
T05
L. major PTR1 L. major
Ligand OHD_MV-41
PDB7PXX↗

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 mixed SASA done
Strain ΔE
42.0 kcal/mol
Protein clashes
0
Internal clashes
13
Native overlap
contact recall 0.41, Jaccard 0.33, H-bond role recall 0.33
Burial
79%
Hydrophobic fit
89%
Reason: 13 internal clashes
13 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (9/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 (-1.019 kcal/mol/HA) ✓ Good fit quality (FQ -9.51) ✓ Good H-bonds (4 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Extreme strain energy (42.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-27.516
kcal/mol
LE
-1.019
kcal/mol/HA
Fit Quality
-9.51
FQ (Leeson)
HAC
27
heavy atoms
MW
366
Da
LogP
-1.19
cLogP
Final rank
0.5706
rank score
Inter norm
-1.031
normalised
Contacts
11
H-bonds 9
Strain ΔE
42.0 kcal/mol
SASA buried
79%
Lipo contact
89% BSA apolar/total
SASA unbound
625 Ų
Apolar buried
439 Ų

Interaction summary

HBD 4 HY 3 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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
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: permissive.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap7Native recall0.41
Jaccard0.33RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.40

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
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
672 0.5705521860919762 -1.03107 -27.5161 9 11 7 0.41 0.33 - no Current
652 1.9948753827959176 -1.0511 -28.2438 5 17 0 0.00 0.00 - no Open
671 3.2343368959260475 -0.769786 -19.795 5 12 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 -27.516kcal/mol
Ligand efficiency (LE) -1.0191kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.508
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 366.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.19
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -99.17kcal/mol
Minimised FF energy -141.12kcal/mol

SASA & burial

✓ computed
SASA (unbound) 624.6Ų
Total solvent-accessible surface area of free ligand
BSA total 495.4Ų
Buried surface area upon binding
BSA apolar 439.5Ų
Hydrophobic contacts buried
BSA polar 55.9Ų
Polar contacts buried
Fraction buried 79.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1689.0Ų
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 1042.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)