FAIRMol

TC551

ID 95

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

SMILES: NC(=O)c1cncc(C(=O)NCc2c[nH]c3[nH+]c(NC4CC4)ccc23)n1

Formula: C17H18N7O2+ | MW: 352.3780000000001

LogP: 0.3751999999999992 | TPSA: 139.93

HBA/HBD: 5/4 | RotB: 6

InChIKey: IFLXRIIBENBVLD-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×5 Ionizable base Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Primary amine Secondary amine ×2

Ring system

Pyridine Pyrrole Pyrazine Cyclopropane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.992809-
DOCK_BASE_INTER_RANK-1.018590-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK3.788508-
DOCK_FINAL_RANK2.186477-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER981-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.676349-
DOCK_MAX_CLASH_OVERLAP0.676334-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.373698-
DOCK_PRE_RANK2.186477-
DOCK_PRIMARY_POSE_ID2005-
DOCK_PRIMARY_POSE_ID9202-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER98;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=C(NCc1c[nH]c2[nH+]c(NC3CC3)ccc12)c1cnccn1-
DOCK_SCAFFOLDO=C(NCc1c[nH]c2[nH+]c(NC3CC3)ccc12)c1cnccn1-
DOCK_SCORE-21.506300-
DOCK_SCORE-24.474600-
DOCK_SCORE_INTER-25.813000-
DOCK_SCORE_INTER-26.483300-
DOCK_SCORE_INTER_KCAL-6.165332-
DOCK_SCORE_INTER_KCAL-6.325430-
DOCK_SCORE_INTER_NORM-0.992809-
DOCK_SCORE_INTER_NORM-1.018590-
DOCK_SCORE_INTRA4.306720-
DOCK_SCORE_INTRA1.046960-
DOCK_SCORE_INTRA_KCAL1.028643-
DOCK_SCORE_INTRA_KCAL0.250062-
DOCK_SCORE_INTRA_NORM0.165643-
DOCK_SCORE_INTRA_NORM0.040268-
DOCK_SCORE_KCAL-5.136694-
DOCK_SCORE_KCAL-5.845660-
DOCK_SCORE_NORM-0.827166-
DOCK_SCORE_NORM-0.941332-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.961723-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.036989-
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_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC17H18N7O2+-
DOCK_SOURCE_FORMULAC17H18N7O2+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.375200-
DOCK_SOURCE_LOGP0.375200-
DOCK_SOURCE_MW352.378000-
DOCK_SOURCE_MW352.378000-
DOCK_SOURCE_NAMETC551-
DOCK_SOURCE_NAMETC551-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA139.930000-
DOCK_SOURCE_TPSA139.930000-
DOCK_STRAIN_DELTA18.913488-
DOCK_STRAIN_DELTA11.908687-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT06-
EXACT_MASS352.15164923609007Da
FORMULAC17H18N7O2+-
HBA5-
HBD4-
LOGP0.3751999999999992-
MOL_WEIGHT352.3780000000001g/mol
QED_SCORE0.5074352183568365-
ROTATABLE_BONDS6-
TPSA139.93A^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
T06 T06 dockmulti_91311c650f2e_T06 1
native pose available
 2.186476885391476 -24.4746 18 0.86 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 1
native pose available
 3.788507674948587 -21.5063 15 0.71 - Best pose
T06 — T06 1 poses · report dockmulti_91311c650f2e_T06
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
623 2.186476885391476 -1.01859 -24.4746 3 21 18 0.86 0.20 0.25 0.50 - no geometry warning; 8 clashes; 4 protein contact clashes Open pose
T02 — T02 1 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
2005 3.788507674948587 -0.992809 -21.5063 5 18 15 0.71 0.40 0.60 0.60 - no geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 18.9 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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