FAIRMol

OSA_Lib_252

ID 2675

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+]4CCCC4)C[C@H](c4ccccc4)[C@H]2CN(CC[N@H+]2CCc4ccccc4C2)C3)cc1

Formula: C35H45N3+2 | MW: 507.7660000000003

LogP: 3.338300000000003 | TPSA: 12.120000000000001

HBA/HBD: 1/2 | RotB: 6

InChIKey: SJXKDMDNNAKOSO-BAQBVXSRSA-P

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine

Ring system

Benzene ×3 Pyrrolidine Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.543824-
DOCK_BASE_INTER_RANK-0.451401-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.917940-
DOCK_FINAL_RANK3.911830-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.630312-
DOCK_MAX_CLASH_OVERLAP0.630270-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.678095-
DOCK_PRE_RANK2.992120-
DOCK_PRIMARY_POSE_ID33124-
DOCK_PRIMARY_POSE_ID48200-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(CC[NH+]2CCc4ccccc4C2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(CC[NH+]2CCc4ccccc4C2)C3)cc1-
DOCK_SCORE-20.073400-
DOCK_SCORE-15.891200-
DOCK_SCORE_INTER-20.665300-
DOCK_SCORE_INTER-17.153200-
DOCK_SCORE_INTER_KCAL-4.935824-
DOCK_SCORE_INTER_KCAL-4.096973-
DOCK_SCORE_INTER_NORM-0.543824-
DOCK_SCORE_INTER_NORM-0.451401-
DOCK_SCORE_INTRA0.591966-
DOCK_SCORE_INTRA1.262010-
DOCK_SCORE_INTRA_KCAL0.141389-
DOCK_SCORE_INTRA_KCAL0.301426-
DOCK_SCORE_INTRA_NORM0.015578-
DOCK_SCORE_INTRA_NORM0.033211-
DOCK_SCORE_KCAL-4.794451-
DOCK_SCORE_KCAL-3.795550-
DOCK_SCORE_NORM-0.528246-
DOCK_SCORE_NORM-0.418190-
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_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC35H45N3+2-
DOCK_SOURCE_FORMULAC35H45N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.338300-
DOCK_SOURCE_LOGP3.338300-
DOCK_SOURCE_MW507.766000-
DOCK_SOURCE_MW507.766000-
DOCK_SOURCE_NAMEOSA_Lib_252-
DOCK_SOURCE_NAMEOSA_Lib_252-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_TPSA12.120000-
DOCK_SOURCE_TPSA12.120000-
DOCK_STRAIN_DELTA32.664093-
DOCK_STRAIN_DELTA27.328506-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS507.36025128018Da
FORMULAC35H45N3+2-
HBA1-
HBD2-
LOGP3.338300000000003-
MOL_WEIGHT507.7660000000003g/mol
QED_SCORE0.5217169717899209-
ROTATABLE_BONDS6-
TPSA12.120000000000001A^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
T20 T20 dockmulti_91311c650f2e_T20 12
native pose available
 3.9118300906364842 -15.8912 7 0.88 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 12
native pose available
 4.917940463795093 -20.0734 12 0.92 - Best pose
T20 — T20 12 poses · report dockmulti_91311c650f2e_T20
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
1235 3.9118300906364842 -0.451401 -15.8912 2 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 27.3 Open pose
1244 3.9339986452801927 -0.36826 -16.129 1 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein contact clash; high strain Δ 25.9 Open pose
1241 4.742573435414377 -0.361105 -8.68325 0 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 25.3 Open pose
1239 4.781854264184026 -0.420428 -15.2934 3 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 29.7 Open pose
1240 5.068508145288467 -0.337978 -13.3117 1 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 26.7 Open pose
1242 5.540138987570156 -0.531559 -20.6891 1 15 8 1.00 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 29.8 Open pose
1233 54.55325572016316 -0.390364 -14.0544 1 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 14 clashes; 6 protein contact clashes Open pose
1237 54.86969173368831 -0.451535 -15.2733 2 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
1238 55.20855287404797 -0.582162 -20.642 2 15 8 1.00 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
1243 55.35866450662664 -0.386573 -13.5783 1 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
1234 55.73156814412767 -0.529265 -22.5485 2 15 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1236 57.55734812521661 -0.367615 -12.1103 1 9 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T15 — T15 12 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
2282 4.917940463795093 -0.543824 -20.0734 0 17 12 0.92 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 32.7 Open pose
2281 5.269389471498011 -0.598096 -22.8487 1 15 10 0.77 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 29.9 Open pose
2291 5.609767001795192 -0.482192 -15.9949 1 14 10 0.77 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 27.0 Open pose
2290 6.532651930225766 -0.608274 -20.8757 1 16 11 0.85 - - - - no geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 23.6 Open pose
2285 6.681489932687072 -0.610531 -20.6643 1 15 10 0.77 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 42.8 Open pose
2283 54.97216743006477 -0.476867 -16.9022 1 12 9 0.69 - - - - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
2280 55.189609241985714 -0.57348 -18.816 1 16 11 0.85 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
2286 55.634746106830065 -0.677867 -21.5444 1 16 11 0.85 - - - - no geometry warning; 14 clashes; 11 protein contact clashes Open pose
2288 8.158287330163118 -0.633019 -17.3051 1 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 35.0 Open pose
2287 56.559040176405276 -0.503957 -18.3721 0 16 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2289 57.02618075188108 -0.576078 -20.7642 0 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2284 57.56187846360193 -0.569081 -20.0377 0 17 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash 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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⚗ AI Structural Analysis

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