FAIRMol

OHD_MAC_71

Pose ID 5799 Compound 3333 Pose 381

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
T09
L. major DHFR-TS L. major
Ligand OHD_MAC_71

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 mixed SASA done
Strain ΔE
26.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.48, Jaccard 0.40, H-bond role recall 0.00
Burial
79%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
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 Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.952 kcal/mol/HA) ✓ Good fit quality (FQ -8.99) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ High strain energy (26.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-26.656
kcal/mol
LE
-0.952
kcal/mol/HA
Fit Quality
-8.99
FQ (Leeson)
HAC
28
heavy atoms
MW
394
Da
LogP
4.40
cLogP
Final rank
3.2926
rank score
Inter norm
-0.969
normalised
Contacts
14
H-bonds 3
Strain ΔE
26.5 kcal/mol
SASA buried
79%
Lipo contact
89% BSA apolar/total
SASA unbound
660 Ų
Apolar buried
465 Ų

Interaction summary

HBA 2 HY 10 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap10Native recall0.48
Jaccard0.40RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
316 1.8513521835236584 -1.15387 -32.7918 7 20 0 0.00 0.00 - no Open
381 3.2925608138373352 -0.968856 -26.6561 3 14 10 0.48 0.00 - no Current
352 3.872326862993993 -1.047 -28.4765 10 21 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 -26.656kcal/mol
Ligand efficiency (LE) -0.9520kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.987
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 393.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.40
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 89.27kcal/mol
Minimised FF energy 62.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 659.5Ų
Total solvent-accessible surface area of free ligand
BSA total 523.1Ų
Buried surface area upon binding
BSA apolar 464.9Ų
Hydrophobic contacts buried
BSA polar 58.2Ų
Polar contacts buried
Fraction buried 79.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3293.3Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1732.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)