FAIRMol

OSA_Lib_237

ID 2901

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](NC[NH+]4CCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C30H43N3+2 | MW: 445.6950000000001

LogP: 2.769700000000002 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 6

InChIKey: KQLFFCFQAHHKKO-RULDIGERSA-P

Recognized patterns

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

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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.619498-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.411166-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.738319-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.536354-
DOCK_PRIMARY_POSE_ID36868-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA90;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC(NC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.725500-
DOCK_SCORE_INTER-20.443400-
DOCK_SCORE_INTER_KCAL-4.882824-
DOCK_SCORE_INTER_NORM-0.619498-
DOCK_SCORE_INTRA-0.282096-
DOCK_SCORE_INTRA_KCAL-0.067378-
DOCK_SCORE_INTRA_NORM-0.008548-
DOCK_SCORE_KCAL-4.950203-
DOCK_SCORE_NORM-0.628046-
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_FORMULAC30H43N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.769700-
DOCK_SOURCE_MW445.695000-
DOCK_SOURCE_NAMEOSA_Lib_237-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA26.580202-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS445.34460121618Da
FORMULAC30H43N3+2-
HBA1-
HBD3-
LOGP2.769700000000002-
MOL_WEIGHT445.6950000000001g/mol
QED_SCORE0.6248808212265076-
ROTATABLE_BONDS6-
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
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 4.411166406602384 -20.7255 8 0.67 - Best pose
T16 — T16 24 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
2227 4.411166406602384 -0.619498 -20.7255 2 13 8 0.67 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 26.6 Open pose
2216 4.612242765450533 -0.660935 -19.67 1 15 8 0.67 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 25.0 Open pose
2226 5.223874478577569 -0.724602 -23.7954 4 17 9 0.75 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 30.4 Open pose
2231 5.247541704936681 -0.541942 -18.2115 1 15 8 0.67 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 42.2 Open pose
2238 5.809113107686412 -0.547436 -15.5681 2 12 6 0.50 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 20.9 Open pose
2234 5.993203549788836 -0.634308 -15.0229 2 13 8 0.67 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 27.2 Open pose
2218 6.546400893963209 -0.683301 -21.4595 2 16 8 0.67 - - - - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 27.7 Open pose
2236 6.664465957498402 -0.618069 -17.6946 2 11 7 0.58 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 35.0 Open pose
2223 6.7678527267285915 -0.540267 -13.4867 1 14 9 0.75 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 30.7 Open pose
2230 54.75687282461954 -0.617466 -18.5571 1 14 9 0.75 - - - - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
2224 55.0359864908577 -0.580629 -17.9546 1 14 8 0.67 - - - - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
2237 55.61178543258286 -0.633752 -20.2559 1 15 10 0.83 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
2239 55.77629336821967 -0.587337 -17.528 2 15 8 0.67 - - - - no geometry warning; 17 clashes; 9 protein contact clashes Open pose
2217 55.7815626437067 -0.62124 -21.5236 2 16 11 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2221 55.97652305713836 -0.602192 -18.5453 1 13 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2220 56.04750961540693 -0.595866 -20.0999 1 15 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2229 56.424059331599935 -0.604555 -21.1561 1 12 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2233 56.55504109818369 -0.633611 -23.2448 2 14 11 0.92 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2228 56.68553602763809 -0.632968 -20.3073 1 13 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
2219 56.748335883612526 -0.687808 -23.7424 3 12 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2222 56.811688153765644 -0.640401 -20.1541 1 14 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
2225 57.17434676786466 -0.614216 -21.6449 3 15 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2232 57.36056917959151 -0.644529 -17.4576 2 15 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2235 59.036075940489425 -0.565588 -14.0247 2 16 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 2 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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