FAIRMol

OSA_Lib_228

ID 2616

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

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

Formula: C30H47N4+3 | MW: 463.73400000000015

LogP: 0.10870000000000646 | TPSA: 16.560000000000002

HBA/HBD: 1/3 | RotB: 7

InChIKey: JWSWGPUREKWBJO-LQXRTPQFSA-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 Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.588158-
DOCK_BASE_INTER_RANK-0.517795-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.233372-
DOCK_FINAL_RANK3.792286-
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: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: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_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
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:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613905-
DOCK_MAX_CLASH_OVERLAP0.613917-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.587786-
DOCK_PRE_RANK3.211054-
DOCK_PRIMARY_POSE_ID32904-
DOCK_PRIMARY_POSE_ID36771-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA244;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:GLY214;A:GLY215;A:GLY246;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.084300-
DOCK_SCORE-18.541800-
DOCK_SCORE_INTER-19.997400-
DOCK_SCORE_INTER-17.605000-
DOCK_SCORE_INTER_KCAL-4.776299-
DOCK_SCORE_INTER_KCAL-4.204884-
DOCK_SCORE_INTER_NORM-0.588158-
DOCK_SCORE_INTER_NORM-0.517795-
DOCK_SCORE_INTRA-0.086885-
DOCK_SCORE_INTRA-0.936817-
DOCK_SCORE_INTRA_KCAL-0.020752-
DOCK_SCORE_INTRA_KCAL-0.223755-
DOCK_SCORE_INTRA_NORM-0.002555-
DOCK_SCORE_INTRA_NORM-0.027553-
DOCK_SCORE_KCAL-4.797055-
DOCK_SCORE_KCAL-4.428635-
DOCK_SCORE_NORM-0.590714-
DOCK_SCORE_NORM-0.545348-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000036-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000001-
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_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H47N4+3-
DOCK_SOURCE_FORMULAC30H47N4+3-
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_LOGP0.108700-
DOCK_SOURCE_LOGP0.108700-
DOCK_SOURCE_MW463.734000-
DOCK_SOURCE_MW463.734000-
DOCK_SOURCE_NAMEOSA_Lib_228-
DOCK_SOURCE_NAMEOSA_Lib_228-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA16.560000-
DOCK_SOURCE_TPSA16.560000-
DOCK_STRAIN_DELTA22.759779-
DOCK_STRAIN_DELTA21.687192-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS463.37842676427005Da
FORMULAC30H47N4+3-
HBA1-
HBD3-
LOGP0.10870000000000646-
MOL_WEIGHT463.73400000000015g/mol
QED_SCORE0.5313371166530131-
ROTATABLE_BONDS7-
TPSA16.560000000000002A^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 16
native pose available
 3.79228573949941 -18.5418 7 0.58 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 16
native pose available
 4.233372259110407 -20.0843 11 0.85 - Best 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
2130 3.79228573949941 -0.517795 -18.5418 2 16 7 0.58 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 21.7 Open pose
2129 4.924532712428187 -0.539253 -19.4382 1 13 6 0.50 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 38.4 Open pose
2127 5.264680837826271 -0.700144 -21.7794 2 15 9 0.75 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 42.1 Open pose
2139 6.684215125274717 -0.478236 -9.91518 1 16 8 0.67 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 54.5 Open pose
2136 6.9451799429263765 -0.486891 -14.1905 0 15 11 0.92 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 38.0 Open pose
2124 54.31675533722585 -0.525018 -17.1749 4 13 7 0.58 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
2128 54.398238235126996 -0.497728 -15.7349 0 14 7 0.58 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
2134 5.8956710701274675 -0.498343 -16.9709 2 14 7 0.58 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.2 Open pose
2135 55.33219438393428 -0.55047 -16.0404 0 15 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2137 55.476636149581495 -0.649947 -18.8538 2 14 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2126 55.49016989666275 -0.543381 -17.2635 2 16 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2125 55.72208755787157 -0.540078 -19.1518 2 13 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2133 55.88909980569419 -0.549417 -17.5138 1 15 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2138 57.210366824916036 -0.489026 -14.5628 1 13 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2132 57.54162022885472 -0.535386 -15.6605 2 15 11 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2131 58.29597028002723 -0.593068 -18.4441 2 14 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
T15 — T15 16 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
2062 4.233372259110407 -0.588158 -20.0843 3 16 11 0.85 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.8 Open pose
2064 4.772837115227614 -0.603163 -16.5404 4 13 9 0.69 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 28.9 Open pose
2059 5.3510763043552725 -0.72627 -21.53 2 18 10 0.77 - - - - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 30.0 Open pose
2065 5.444777677731333 -0.52339 -14.2293 2 16 12 0.92 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 35.9 Open pose
2069 5.7139546341475524 -0.496803 -14.6212 2 14 11 0.85 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 33.0 Open pose
2060 6.419649469137473 -0.537205 -14.109 1 15 10 0.77 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 40.9 Open pose
2071 54.639367415619255 -0.694334 -19.9863 2 13 9 0.69 - - - - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
2067 54.68938785641409 -0.634702 -17.3815 1 15 9 0.69 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
2063 54.897946798603115 -0.527144 -18.7235 2 15 12 0.92 - - - - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
2066 55.61987371362323 -0.677117 -19.2538 1 16 11 0.85 - - - - no geometry warning; 14 clashes; 11 protein contact clashes Open pose
2061 55.34491230368543 -0.499108 -17.958 1 14 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2057 55.62768625430544 -0.528754 -18.2754 3 17 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2056 55.79921460982934 -0.550603 -13.9347 2 14 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2070 56.03750004077592 -0.504147 -15.016 2 14 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2058 56.54508503845458 -0.522494 -14.3498 1 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2068 57.268606492749626 -0.580786 -16.3124 1 14 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash 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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