FAIRMol

OSA_Lib_14

ID 2614

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Clc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)CC[N@H+](CCc4ccccc4)[C@H]2[C@H](c2ccc(Cl)cc2)C3)cc1

Formula: C32H38Cl2N2+2 | MW: 521.5760000000002

LogP: 4.972000000000007 | TPSA: 8.88

HBA/HBD: -/2 | RotB: 6

InChIKey: OBOMXJSGFCCWHY-YDPTYEFTSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×3

Functional group

Chlorine ×2

Ring system

Benzene ×3 Pyrrolidine Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.573383-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.216356-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620088-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK3.739922-
DOCK_PRIMARY_POSE_ID31672-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(CC[NH+]2CCC3([NH+]4CCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-18.148900-
DOCK_SCORE_INTER-20.641800-
DOCK_SCORE_INTER_KCAL-4.930211-
DOCK_SCORE_INTER_NORM-0.573383-
DOCK_SCORE_INTRA2.492890-
DOCK_SCORE_INTRA_KCAL0.595417-
DOCK_SCORE_INTRA_NORM0.069247-
DOCK_SCORE_KCAL-4.334792-
DOCK_SCORE_NORM-0.504136-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC32H38Cl2N2+2-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.972000-
DOCK_SOURCE_MW521.576000-
DOCK_SOURCE_NAMEOSA_Lib_14-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA8.880000-
DOCK_STRAIN_DELTA19.940570-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS520.24010741618Da
FORMULAC32H38Cl2N2+2-
HBA0-
HBD2-
LOGP4.972000000000007-
MOL_WEIGHT521.5760000000002g/mol
QED_SCORE0.4534188642198614-
ROTATABLE_BONDS6-
TPSA8.88A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T15 T15 dockmulti_91311c650f2e_T15 20
native pose available
 4.216356109953167 -18.1489 8 0.62 - Best pose
T15 — T15 20 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
830 4.216356109953167 -0.573383 -18.1489 2 14 8 0.62 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 19.9 Open pose
826 4.2601297059091365 -0.624174 -20.2733 1 17 10 0.77 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 18.1 Open pose
821 4.427016604750372 -0.659569 -20.8517 0 19 12 0.92 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 19.3 Open pose
835 4.453212267075686 -0.644105 -21.2889 0 17 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 20.5 Open pose
824 4.639495053795141 -0.474726 -17.1634 1 14 10 0.77 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; moderate strain Δ 15.3 Open pose
822 5.1241362372096475 -0.617261 -20.1538 0 16 10 0.77 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 18.2 Open pose
819 5.326986219590575 -0.557172 -18.0827 0 19 11 0.85 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 20.4 Open pose
831 5.516181911456928 -0.566078 -16.1622 0 19 10 0.77 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 19.4 Open pose
834 6.3238775839873105 -0.565745 -17.1375 1 14 10 0.77 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 23.3 Open pose
828 54.463316327300035 -0.63773 -15.3437 1 16 10 0.77 - - - - no geometry warning; 14 clashes; 7 protein contact clashes Open pose
827 54.657128630771936 -0.565773 -18.2344 0 18 10 0.77 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
837 56.08607625494584 -0.627563 -19.8324 0 19 13 1.00 - - - - no geometry warning; 16 clashes; 11 protein contact clashes Open pose
825 55.11895687060477 -0.635367 -21.7686 1 16 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
823 56.114266946975214 -0.52407 -18.0389 0 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
832 56.61932782307514 -0.582306 -19.0614 1 17 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
829 56.993776811458176 -0.649516 -17.8904 0 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
838 57.410403820082216 -0.624271 -18.3877 1 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
836 57.795645524152704 -0.561346 -19.5459 0 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
820 57.86764897123281 -0.48855 -16.4474 1 13 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
833 58.48472609073507 -0.53977 -15.425 0 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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