FAIRMol

OSA_Lib_234

ID 2926

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: c1ccc([C@@H]2C[C@]3([NH+]4CCCCC4)C[C@H](NCC[NH+]4CCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C31H45N3+2 | MW: 459.7220000000001

LogP: 2.8122000000000025 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 7

InChIKey: UINUUBVCNBFJGY-QKUYTOGTSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Piperidine Pyrrolidine Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.519729-
DOCK_BASE_INTER_RANK-0.532202-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.866453-
DOCK_FINAL_RANK4.333784-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736709-
DOCK_MAX_CLASH_OVERLAP0.736772-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.996978-
DOCK_PRE_RANK3.655216-
DOCK_PRIMARY_POSE_ID36832-
DOCK_PRIMARY_POSE_ID43094-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ARG74;A:ASN245;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC(NCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC(NCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-18.077100-
DOCK_SCORE-16.957000-
DOCK_SCORE_INTER-17.670800-
DOCK_SCORE_INTER-18.094900-
DOCK_SCORE_INTER_KCAL-4.220600-
DOCK_SCORE_INTER_KCAL-4.321894-
DOCK_SCORE_INTER_NORM-0.519729-
DOCK_SCORE_INTER_NORM-0.532202-
DOCK_SCORE_INTRA-0.406308-
DOCK_SCORE_INTRA1.137900-
DOCK_SCORE_INTRA_KCAL-0.097045-
DOCK_SCORE_INTRA_KCAL0.271783-
DOCK_SCORE_INTRA_NORM-0.011950-
DOCK_SCORE_INTRA_NORM0.033468-
DOCK_SCORE_KCAL-4.317643-
DOCK_SCORE_KCAL-4.050112-
DOCK_SCORE_NORM-0.531679-
DOCK_SCORE_NORM-0.498735-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC31H45N3+2-
DOCK_SOURCE_FORMULAC31H45N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.812200-
DOCK_SOURCE_LOGP2.812200-
DOCK_SOURCE_MW459.722000-
DOCK_SOURCE_MW459.722000-
DOCK_SOURCE_NAMEOSA_Lib_234-
DOCK_SOURCE_NAMEOSA_Lib_234-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA26.491262-
DOCK_STRAIN_DELTA23.309472-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS459.36025128018Da
FORMULAC31H45N3+2-
HBA1-
HBD3-
LOGP2.8122000000000025-
MOL_WEIGHT459.7220000000001g/mol
QED_SCORE0.5819110547278479-
ROTATABLE_BONDS7-
TPSA20.91A^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
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 4.333784042970253 -16.957 8 0.62 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 4.866453326695569 -18.0771 8 0.67 - Best pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
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
1007 4.333784042970253 -0.532202 -16.957 2 10 8 0.62 - - - - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 23.3 Open pose
1000 4.771201675428885 -0.584668 -16.3226 2 12 10 0.77 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 30.5 Open pose
1001 5.418214077464398 -0.645801 -19.3084 2 10 6 0.46 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 41.6 Open pose
1003 53.82435859991063 -0.513919 -16.7803 2 11 9 0.69 - - - - no geometry warning; 14 clashes; 4 protein contact clashes Open pose
1004 54.03271974510349 -0.468665 -12.8549 1 10 10 0.77 - - - - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
1005 55.050082215634276 -0.489015 -16.0632 2 8 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1006 55.986904710329455 -0.542274 -19.0073 1 10 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1002 56.751112850780835 -0.53458 -15.1291 2 12 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
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
2191 4.866453326695569 -0.519729 -18.0771 2 15 8 0.67 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 26.5 Open pose
2199 4.890890867537657 -0.563078 -17.9129 2 16 8 0.67 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 35.0 Open pose
2186 5.330843800837094 -0.649259 -20.2404 3 17 8 0.67 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 28.4 Open pose
2190 5.395278648400786 -0.57507 -20.4331 1 14 10 0.83 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 20.2 Open pose
2195 5.399360086133324 -0.572115 -18.101 2 13 8 0.67 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 27.7 Open pose
2197 5.800032029528456 -0.564328 -20.0252 2 15 7 0.58 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 30.1 Open pose
2184 54.959757314399624 -0.55196 -15.1097 0 16 8 0.67 - - - - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
2189 55.38241974697187 -0.650538 -21.177 2 16 7 0.58 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
2198 55.39580235229438 -0.579712 -16.3848 1 13 9 0.75 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
2196 55.63745875256069 -0.544638 -17.5479 1 12 7 0.58 - - - - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
2194 55.61612004032129 -0.658753 -21.8642 3 17 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2188 55.92513155728683 -0.594317 -17.7084 1 13 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2187 56.084285568251936 -0.674375 -22.6455 3 15 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2192 56.47381008573826 -0.611398 -20.2744 1 16 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2193 58.09831000942659 -0.625131 -21.4004 3 15 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2185 59.42103815833653 -0.577609 -18.2117 3 14 6 0.50 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.