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 but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
15.3 kcal/mol
Protein clashes
0
Internal clashes
7
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.20
Reason: 7 internal clashes
7 intramolecular clashes
43% of hydrophobic surface appears solvent-exposed (6/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.387
ADMET + ECO + DL
ADMETscore (GDS)
0.368
absorption · distr. · metab.
DLscore
0.482
drug-likeness
P(SAFE)
0.82
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.972 kcal/mol/HA)
✓ Good fit quality (FQ -8.29)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Moderate strain (15.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-20.420
kcal/mol
LE
-0.972
kcal/mol/HA
Fit Quality
-8.29
FQ (Leeson)
HAC
21
heavy atoms
MW
302
Da
LogP
2.65
cLogP
Final rank
2.4721
rank score
Inter norm
-1.188
normalised
Contacts
10
H-bonds 2
Interaction summary
HBA 2
HY 5
PI 5
CLASH 0
Interaction summary
HBA 2
HY 5
PI 5
CLASH 0
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
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: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
ASP181
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER112
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 10 | Native recall | 0.53 |
| Jaccard | 0.53 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU: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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 528 | 2.124232310020372 | -1.22616 | -25.2086 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 519 | 2.131253891363639 | -1.27863 | -25.4778 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 481 | 2.213161850603409 | -1.23828 | -25.4847 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 170 | 2.246887908533105 | -1.23637 | -25.1405 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 163 | 2.275852750180273 | -1.26991 | -25.4586 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 126 | 2.3797589319540444 | -1.23414 | -25.3363 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 107 | 2.461393635290505 | -1.22589 | -21.5221 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 65 | 2.4720918578520474 | -1.18798 | -20.4201 | 2 | 10 | 10 | 0.53 | 0.20 | - | no | Current |
| 464 | 4.648705661952587 | -1.41519 | -27.3298 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.420kcal/mol
Ligand efficiency (LE)
-0.9724kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.294
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
302.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.65
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
26.35kcal/mol
Minimised FF energy
11.00kcal/mol
SASA & burial
✓ computed
SASA (unbound)
548.0Ų
Total solvent-accessible surface area of free ligand
BSA total
467.9Ų
Buried surface area upon binding
BSA apolar
327.1Ų
Hydrophobic contacts buried
BSA polar
140.7Ų
Polar contacts buried
Fraction buried
85.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1560.9Ų
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
1022.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)