Ligand profile
CHEMBL2372194
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.48
~3.3 nM
Mol. weight
3650.30 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL2372194- UniProt (similar protein)
P06881- pchembl
- 8.480 (~3.3 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3650.30 Da
LogP (Crippen)
-6.65
H-bond donors
46
H-bond acceptors
43
TPSA
1331.55 Ų
Rotatable bonds
106
Aromatic rings
8 / 12
Heavy atoms
261
Fraction sp³ C
0.58
Formula
C₁₇₆H₂₆₂N₄₄O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -6.65
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3650.3
- LogP ≤ 5 -6.65
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 106
- TPSA ≤ 140 Ų 1331.5
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C176H262N44O41/c1-88(2)65-119(197-136(228)83-190-148(234)96(17)194-155(241)120(66-89(3)4)203-153(239)116(53-39-63-186-175(182)260)199-159(245)125(76-111-80-184-87-193-111)208-172(258)146(99(20)224)218-170(256)143(94(13)14)214-162(248)124(196-100(21)225)73-110-79-188-113-50-32-31-49-112(110)113)157(243)204-121(67-90(5)6)158(244)211-129(86-222)164(250)200-117(54-40-64-187-176(183)261)154(240)210-128(85-221)150(236)191-81-135(227)189-82-137(229)212-141(92(9)10)169(255)215-142(93(11)12)168(254)201-115(52-36-38-62-185-174(180)181)151(237)198-114(51-35-37-61-177)152(238)206-126(77-134(178)226)160(246)205-123(72-103-58-60-105-44-26-28-46-107(105)69-103)161(247)216-144(95(15)16)173(259)220-131-56-34-30-48-109(131)75-133(220)166(252)217-145(98(19)223)171(257)209-127(78-139(231)232)163(249)213-140(91(7)8)167(253)192-84-138(230)219-130-55-33-29-47-108(130)74-132(219)165(251)207-122(70-101-41-23-22-24-42-101)156(242)195-97(18)149(235)202-118(147(179)233)71-102-57-59-104-43-25-27-45-106(104)68-102/h22-28,31-32,41-46,49-50,57-60,68-69,79-80,87-99,108-109,114-133,140-146,188,221-224H,29-30,33-40,47-48,51-56,61-67,70-78,81-86,177H2,1-21H3,(H2,178,226)(H2,179,233)(H,184,193)(H,189,227)(H,190,234)(H,191,236)(H,192,253)(H,194,241)(H,195,242)(H,196,225)(H,197,228)(H,198,237)(H,199,245)(H,200,250)(H,201,254)(H,202,235)(H,203,239)(H,204,243)(H,205,246)(H,206,238)(H,207,251)(H,208,258)(H,209,257)(H,210,240)(H,211,244)(H,212,229)(H,213,249)(H,214,248)(H,215,255)(H,216,247)(H,217,252)(H,218,256)(H,231,232)(H4,180,181,185)(H3,182,186,260)(H3,183,187,261)/t96-,97-,98+,99+,108?,109?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133?,140-,141-,142-,143-,144-,145-,146-/m0/s1InChI=1S/C176H262N44O41/c1-88(2)65-119(197-136(228)83-190-148(234)96(17)194-155(241)120(66-89(3)4)203-153(239)116(53-39-63-186-175(182)260)199-159(245)125(76-111-80-184-87-193-111)208-172(258)146(99(20)224)218-170(256)143(94(13)14)214-162(248)124(196-100(21)225)73-110-79-188-113-50-32-31-49-112(110)113)157(243)204-121(67-90(5)6)158(244)211-129(86-222)164(250)200-117(54-40-64-187-176(183)261)154(240)210-128(85-221)150(236)191-81-135(227)189-82-137(229)212-141(92(9)10)169(255)215-142(93(11)12)168(254)201-115(52-36-38-62-185-174(180)181)151(237)198-114(51-35-37-61-177)152(238)206-126(77-134(178)226)160(246)205-123(72-103-58-60-105-44-26-28-46-107(105)69-103)161(247)216-144(95(15)16)173(259)220-131-56-34-30-48-109(131)75-133(220)166(252)217-145(98(19)223)171(257)209-127(78-139(231)232)163(249)213-140(91(7)8)167(253)192-84-138(230)219-130-55-33-29-47-108(130)74-132(219)165(251)207-122(70-101-41-23-22-24-42-101)156(242)195-97(18)149(235)202-118(147(179)233)71-102-57-59-104-43-25-27-45-106(104)68-102/h22-28,31-32,41-46,49-50,57-60,68-69,79-80,87-99,108-109,114-133,140-146,188,221-224H,29-30,33-40,47-48,51-56,61-67,70-78,81-86,177H2,1-21H3,(H2,178,226)(H2,179,233)(H,184,193)(H,189,227)(H,190,234)(H,191,236)(H,192,253)(H,194,241)(H,195,242)(H,196,225)(H,197,228)(H,198,237)(H,199,245)(H,200,250)(H,201,254)(H,202,235)(H,203,239)(H,204,243)(H,205,246)(H,206,238)(H,207,251)(H,208,258)(H,209,257)(H,210,240)(H,211,244)(H,212,229)(H,213,249)(H,214,248)(H,215,255)(H,216,247)(H,217,252)(H,218,256)(H,231,232)(H4,180,181,185)(H3,182,186,260)(H3,183,187,261)/t96-,97-,98+,99+,108?,109?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131?,132-,133?,140-,141-,142-,143-,144-,145-,146-/m0/s1
InChIKey
ICRNYXWGRAEVHK-BFPOHHCDSA-NICRNYXWGRAEVHK-BFPOHHCDSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL2372194 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL2372194”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)