FAIRMol

OSA_Lib_226

ID 2842

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: C[NH+]1CCN(CCC[N@@H+]2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H51N4+3 | MW: 503.7990000000002

LogP: 1.0330000000000055 | TPSA: 16.560000000000002

HBA/HBD: 1/3 | RotB: 7

InChIKey: WPYWZSXQTBXJDD-RESOHSNOSA-Q

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane Pipecolinyl ring Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.547196-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.432190-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2441-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2461-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614418-
DOCK_POSE_COUNT28-
DOCK_PRE_RANK2.779039-
DOCK_PRIMARY_POSE_ID36713-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA244;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:GLY214;A:GLY215;A:GLY246;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.064300-
DOCK_SCORE_INTER-20.246300-
DOCK_SCORE_INTER_KCAL-4.835748-
DOCK_SCORE_INTER_NORM-0.547196-
DOCK_SCORE_INTRA0.181949-
DOCK_SCORE_INTRA_KCAL0.043458-
DOCK_SCORE_INTRA_NORM0.004918-
DOCK_SCORE_KCAL-4.792278-
DOCK_SCORE_NORM-0.542279-
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_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC33H51N4+3-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.033000-
DOCK_SOURCE_MW503.799000-
DOCK_SOURCE_NAMEOSA_Lib_226-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA16.560000-
DOCK_STRAIN_DELTA22.885859-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS503.40972689227004Da
FORMULAC33H51N4+3-
HBA1-
HBD3-
LOGP1.0330000000000055-
MOL_WEIGHT503.7990000000002g/mol
QED_SCORE0.5146447834731146-
ROTATABLE_BONDS7-
TPSA16.560000000000002A^2

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
T16 T16 dockmulti_91311c650f2e_T16 28
native pose available
 3.432190411088357 -20.0643 8 0.67 - Best pose
T16 — T16 28 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
2072 3.432190411088357 -0.547196 -20.0643 1 17 8 0.67 - - - - no geometry warning; 14 clashes; 1 protein contact clash; high strain Δ 22.9 Open pose
2083 4.426862812182306 -0.540721 -19.1568 0 16 10 0.83 - - - - no geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 27.6 Open pose
2080 4.493309230971176 -0.562168 -21.6201 2 17 8 0.67 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 22.4 Open pose
2082 4.640871790011866 -0.591868 -19.8737 1 17 10 0.83 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 27.1 Open pose
2076 5.317080082841387 -0.538473 -16.4626 1 15 8 0.67 - - - - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 29.2 Open pose
2091 5.324112952371967 -0.56378 -18.943 1 14 7 0.58 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 34.9 Open pose
2087 5.7793842080509865 -0.516447 -18.4204 0 15 9 0.75 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 29.4 Open pose
2096 5.885993123554886 -0.520596 -16.9682 0 17 11 0.92 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 42.8 Open pose
2093 5.896830507678417 -0.58867 -19.7173 1 16 10 0.83 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 41.8 Open pose
2077 6.345751909818126 -0.557994 -19.0617 3 15 10 0.83 - - - - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 37.4 Open pose
2086 6.5297073749359456 -0.494882 -18.0603 1 13 9 0.75 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 38.9 Open pose
2094 7.321877649377499 -0.505179 -15.2223 0 16 10 0.83 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 64.4 Open pose
2081 54.181611019036374 -0.491086 -14.0742 1 16 10 0.83 - - - - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
2074 55.101976108484514 -0.545866 -16.7822 1 15 10 0.83 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
2079 55.20182565796499 -0.527534 -14.5606 2 13 9 0.75 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
2084 55.2226962995328 -0.527641 -18.7081 1 17 9 0.75 - - - - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
2078 55.29214379594285 -0.532584 -19.4994 4 16 8 0.67 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
2090 55.46024076609076 -0.537052 -19.5718 1 16 11 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
2099 55.4686648491065 -0.611708 -21.4233 2 16 8 0.67 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
2092 55.58342133775131 -0.488234 -13.0082 2 15 9 0.75 - - - - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
2075 55.86716537944245 -0.713993 -17.0274 3 15 9 0.75 - - - - no geometry warning; 19 clashes; 9 protein contact clashes Open pose
2098 56.29121655398546 -0.52555 -17.9334 2 13 9 0.75 - - - - no geometry warning; 17 clashes; 11 protein contact clashes Open pose
2088 57.17736741576828 -0.593935 -21.4083 0 15 10 0.83 - - - - no geometry warning; 18 clashes; 14 protein contact clashes Open pose
2097 56.22645139531103 -0.574245 -21.0183 1 15 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2085 56.41089770827058 -0.501198 -17.2977 0 16 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2095 57.20557301863108 -0.615987 -18.9067 2 17 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2089 58.41162445782834 -0.556459 -17.8876 1 14 7 0.58 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
2073 59.24137746476741 -0.582925 -23.6022 1 17 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
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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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