FAIRMol

OSA_Lib_89

ID 235

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: CN1CC[NH+](CC(=O)N[C@@H]2C[C@@]3([NH+](C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C29H42N4O+2 | MW: 462.6820000000001

LogP: 0.5661000000000047 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: JMAOZDWVBBGYDL-IFJBLKETSA-P

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Cyclohexane ×3 Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.552689-
DOCK_BASE_INTER_RANK-0.440533-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.933438-
DOCK_FINAL_RANK5.416541-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
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_OVERLAP0.712873-
DOCK_MAX_CLASH_OVERLAP0.712813-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.328058-
DOCK_PRE_RANK3.989228-
DOCK_PRIMARY_POSE_ID1184-
DOCK_PRIMARY_POSE_ID32181-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN245;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.409300-
DOCK_SCORE-13.036800-
DOCK_SCORE_INTER-18.791400-
DOCK_SCORE_INTER-14.978100-
DOCK_SCORE_INTER_KCAL-4.488251-
DOCK_SCORE_INTER_KCAL-3.577459-
DOCK_SCORE_INTER_NORM-0.552689-
DOCK_SCORE_INTER_NORM-0.440533-
DOCK_SCORE_INTRA0.382143-
DOCK_SCORE_INTRA1.941340-
DOCK_SCORE_INTRA_KCAL0.091273-
DOCK_SCORE_INTRA_KCAL0.463681-
DOCK_SCORE_INTRA_NORM0.011239-
DOCK_SCORE_INTRA_NORM0.057098-
DOCK_SCORE_KCAL-4.396988-
DOCK_SCORE_KCAL-3.113788-
DOCK_SCORE_NORM-0.541449-
DOCK_SCORE_NORM-0.383435-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC29H42N4O+2-
DOCK_SOURCE_FORMULAC29H42N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.566100-
DOCK_SOURCE_LOGP0.566100-
DOCK_SOURCE_MW462.682000-
DOCK_SOURCE_MW462.682000-
DOCK_SOURCE_NAMEOSA_Lib_89-
DOCK_SOURCE_NAMEOSA_Lib_89-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA22.089672-
DOCK_STRAIN_DELTA35.788547-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT15-
EXACT_MASS462.33476480418Da
FORMULAC29H42N4O+2-
HBA2-
HBD3-
LOGP0.5661000000000047-
MOL_WEIGHT462.6820000000001g/mol
QED_SCORE0.5875788527062326-
ROTATABLE_BONDS6-
TPSA41.22A^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
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 4.93343833542525 -18.4093 14 0.67 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 16
native pose available
 5.416540790962184 -13.0368 8 0.62 - Best pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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
1184 4.93343833542525 -0.552689 -18.4093 0 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 22.1 Open pose
1179 5.637180990599599 -0.673671 -22.4917 0 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 20 clashes; 6 protein contact clashes; moderate strain Δ 19.8 Open pose
1181 6.483063463095272 -0.61868 -19.8199 1 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 35.2 Open pose
1177 55.53374903406302 -0.576681 -19.8195 1 16 11 0.52 0.00 0.20 0.20 - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
1180 56.10497144845146 -0.58948 -25.1251 1 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 12 protein contact clashes Open pose
1182 55.80522233619579 -0.709255 -25.6238 2 22 20 0.95 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1183 58.06882000183647 -0.585516 -18.297 4 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1178 58.89947725442053 -0.698134 -25.652 1 20 17 0.81 0.00 0.00 0.00 - 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
1339 5.416540790962184 -0.440533 -13.0368 2 12 8 0.62 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 35.8 Open pose
1341 6.021628553733057 -0.697754 -22.0013 4 16 11 0.85 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 32.1 Open pose
1338 6.1605036957866375 -0.500518 -17.5449 2 15 11 0.85 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 39.8 Open pose
1345 6.192240731417794 -0.587186 -19.4949 0 17 10 0.77 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 39.7 Open pose
1342 6.331052433405407 -0.596544 -18.6814 3 16 10 0.77 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 31.2 Open pose
1333 6.879025748476399 -0.532727 -21.5537 2 13 9 0.69 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 32.5 Open pose
1336 55.38906860974236 -0.544583 -15.28 3 14 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1344 55.63704118692045 -0.513472 -18.809 3 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1337 55.823914208273976 -0.679946 -20.352 2 16 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1335 56.132175983705324 -0.57345 -22.6118 1 17 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1334 56.491649787983846 -0.577998 -19.9553 2 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1343 56.69203767992793 -0.781732 -27.353 2 17 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1340 57.32261955033544 -0.584771 -11.3697 3 14 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1346 57.71972945885386 -0.474323 -16.365 4 15 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1347 58.815587124449706 -0.592863 -18.7414 4 10 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1332 61.39419552804684 -0.55589 -18.609 3 17 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes 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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