FAIRMol

OSA_Lib_237

ID 2653

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]([NH2+]CN4CCCC4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C30H43N3+2 | MW: 445.6950000000001

LogP: 3.1606000000000023 | TPSA: 24.290000000000003

HBA/HBD: 1/2 | RotB: 6

InChIKey: KQLFFCFQAHHKKO-MYOTWTRRSA-P

Recognized patterns

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

Bio motif

Proline-like ring H-bond acceptor N H-bond donor ×2 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperidine Cyclohexane ×3 Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.648126-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.626020-
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:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.724906-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.024650-
DOCK_PRIMARY_POSE_ID32986-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC([NH2+]CN4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.858800-
DOCK_SCORE_INTER-21.388200-
DOCK_SCORE_INTER_KCAL-5.108486-
DOCK_SCORE_INTER_NORM-0.648126-
DOCK_SCORE_INTRA-0.470632-
DOCK_SCORE_INTRA_KCAL-0.112409-
DOCK_SCORE_INTRA_NORM-0.014262-
DOCK_SCORE_KCAL-5.220887-
DOCK_SCORE_NORM-0.662388-
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_FORMULAC30H43N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP3.160600-
DOCK_SOURCE_MW445.695000-
DOCK_SOURCE_NAMEOSA_Lib_237-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA24.290000-
DOCK_STRAIN_DELTA22.022830-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS445.34460121618Da
FORMULAC30H43N3+2-
HBA1-
HBD2-
LOGP3.1606000000000023-
MOL_WEIGHT445.6950000000001g/mol
QED_SCORE0.7013837819240708-
ROTATABLE_BONDS6-
TPSA24.290000000000003A^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 24
native pose available
 4.626020202240717 -21.8588 10 0.77 - Best pose
T15 — T15 24 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
2144 4.626020202240717 -0.648126 -21.8588 2 16 10 0.77 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 22.0 Open pose
2153 4.738851505550693 -0.594473 -19.0112 2 13 8 0.62 - - - - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 34.7 Open pose
2155 4.928266686918591 -0.649548 -23.0358 2 16 11 0.85 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 24.2 Open pose
2158 5.047767201651658 -0.645474 -18.5194 3 13 9 0.69 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 19.3 Open pose
2146 5.212455099908103 -0.701812 -21.466 2 15 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 25.7 Open pose
2148 5.300606390553288 -0.674103 -23.5107 1 18 12 0.92 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 23.0 Open pose
2159 5.33304224685371 -0.67013 -17.4288 2 16 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 28.9 Open pose
2156 5.456583684687662 -0.747625 -23.7894 1 18 12 0.92 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 24.1 Open pose
2145 5.869933225059608 -0.706877 -18.5201 2 15 10 0.77 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 29.1 Open pose
2157 54.74637884229423 -0.563214 -19.3125 2 13 10 0.77 - - - - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
2152 54.8733623835781 -0.580422 -20.1089 0 16 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
2140 55.10648832751203 -0.681486 -22.2703 1 18 12 0.92 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
2161 55.40564068588573 -0.661489 -15.9598 2 15 10 0.77 - - - - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
2154 55.76308562263874 -0.781418 -23.5332 2 17 11 0.85 - - - - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
2163 55.87346918380368 -0.692197 -20.9468 1 19 13 1.00 - - - - no geometry warning; 16 clashes; 11 protein contact clashes Open pose
2149 55.97856900666168 -0.598877 -19.5757 0 17 11 0.85 - - - - no geometry warning; 18 clashes; 9 protein contact clashes Open pose
2141 56.11526426343214 -0.527063 -14.1486 0 17 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2147 56.449914432292715 -0.613052 -14.5526 1 16 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
2160 56.929536489789825 -0.671024 -19.4378 2 17 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
2162 57.33326236282299 -0.642442 -20.0806 1 18 12 0.92 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2150 57.66553430761215 -0.600841 -20.8971 1 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2142 58.07023787261271 -0.763313 -23.9988 2 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2151 58.191924871749436 -0.538291 -19.3395 1 18 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2143 58.72729873901501 -0.670101 -20.0826 3 14 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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