Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.82, H-bond role recall 0.55
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
53% of hydrophobic surface appears solvent-exposed (10/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.412
ADMET + ECO + DL
ADMETscore (GDS)
0.453
absorption · distr. · metab.
DLscore
0.419
drug-likeness
P(SAFE)
0.47
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.717 kcal/mol/HA)
✓ Good fit quality (FQ -6.77)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (60%)
✗ Moderate strain (19.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-20.068
kcal/mol
LE
-0.717
kcal/mol/HA
Fit Quality
-6.77
FQ (Leeson)
HAC
28
heavy atoms
MW
416
Da
LogP
3.83
cLogP
Final rank
3.6939
rank score
Inter norm
-0.880
normalised
Contacts
14
H-bonds 10
Interaction summary
HBA 9
HY 3
PI 4
CLASH 3
Interaction summary
HBA 9
HY 3
PI 4
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.
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.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 14 | Native recall | 0.82 |
| Jaccard | 0.82 | RMSD | - |
| HB strict | 8 | Strict recall | 0.62 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 6 | HB residue recall | 0.55 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE: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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 500 | 0.48122871348213075 | -0.987448 | -17.9475 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 101 | 1.90974584426113 | -1.06854 | -27.0613 | 7 | 14 | 5 | 0.29 | 0.09 | - | no | Open |
| 82 | 2.385215210300992 | -0.913366 | -20.2078 | 14 | 14 | 14 | 0.82 | 0.55 | - | no | Open |
| 120 | 2.5639756970476455 | -0.948319 | -22.461 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 465 | 3.693939310354714 | -0.880271 | -20.0677 | 10 | 14 | 14 | 0.82 | 0.55 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.068kcal/mol
Ligand efficiency (LE)
-0.7167kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.766
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
415.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.83
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
11.40kcal/mol
Minimised FF energy
-8.50kcal/mol
SASA & burial
✓ computed
SASA (unbound)
667.5Ų
Total solvent-accessible surface area of free ligand
BSA total
441.2Ų
Buried surface area upon binding
BSA apolar
265.2Ų
Hydrophobic contacts buried
BSA polar
176.1Ų
Polar contacts buried
Fraction buried
66.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
60.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2195.5Ų
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
695.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)